 Home > Encyclopedia > Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate structure

CAS No:
629652-44-4
Formula:
C22H19ClN2O5
Chemical Name:
Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Synonyms:
1H-Pyrido[3,4-b]indole-3-carboxylic acid,1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-,methyl ester,(1R,3S)-;1H-Pyrido[3,4-b]indole-3-carboxylic acid,1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-,methyl ester,(1R,3S)-;Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

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Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate Basic Attributes

Molecular Weight：

426.85

Exact Mass：

426.85

Characteristics

PSA：

80.86000

XLogP3：

3.08900

Density：

1.445±0.06 g/cm3

Melting Point：

208 °C @ Solvent: Diethyl ether

Boiling Point：

627.5±55.0 °C(Predicted)

PKA：

16.25±0.60

Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate Use and Manufacturing

Tadalafil (T004500) derivative.

Computed Properties

Molecular Weight:426.8
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:426.0982494
Monoisotopic Mass:426.0982494
Topological Polar Surface Area:80.9
Heavy Atom Count:30
Complexity:678
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Basic Attributes
Characteristics
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

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