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Indole-3-acetaldehyde

Indole-3-acetaldehyde structure

CAS No:
2591-98-2
Formula:
C10H9NO
Chemical Name:
Indole-3-acetaldehyde
Synonyms:
1H-Indole-3-acetaldehyde;Indole-3-acetaldehyde;Tryptaldehyde;Indol-3-ylacetaldehyde;2-(3-Indolyl)acetaldehyde;2-(1H-Indol-3-yl)acetaldehyde
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

ChEBI: An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan.

Solid

Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.

Indole-3-acetaldehyde Basic Attributes

Molecular Weight：

159.188

Exact Mass：

159.18

DSSTox ID：

DTXSID90180582

HScode：

2933990090

Characteristics

PSA：

32.9

XLogP3：

1.70

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Boiling Point：

120 °C @ Press: 10-15 Torr

Flash Point：

174.9±28.4 °C

Refractive Index：

1.652

Vapor Pressure：

3.78E-05mmHg at 25°C

Collision Cross Section：

132.3 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|130.7 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

Drug Information

MeSH Entry Terms：

1H-indole-3-acetaldehyde

Computed Properties

Molecular Weight:159.18
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:159.068413911
Monoisotopic Mass:159.068413911
Topological Polar Surface Area:32.9
Heavy Atom Count:12
Complexity:169
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS 2591-98-2 2-(1H-indol-3-yl)acetaldehyde Indoleacetaldehyde INDOLE3-ACETALDEHYDE

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