1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid

C18H14N2O3 — CID 87759700

IUPAC1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H7NO2.C9H7NO/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,(H,11,12);1-6,10H
InChIKeyLEIFKRCDLQWDEZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.85
Rot. Bonds2

About 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid

1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid (PubChem CID 87759700) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
PubChem CID87759700
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H7NO2.C9H7NO/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,(H,11,12);1-6,10H
InChIKeyLEIFKRCDLQWDEZ-UHFFFAOYSA-N
XLogP3.85
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone
CID 174483590
N-oxo-1H-indole-3-carboxamide
CID 88522766
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
(Z)-2-fluoro-3-(1H-indol-3-yl)prop-2-enoic acid
CID 67920432
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
sodium 1H-indole-3-carboxylate
CID 23698293
2-hydroxy-5-(1H-indol-3-ylmethylideneamino)benzoic acid
CID 139080072

Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid?
The IUPAC name of 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid (CID 87759700) is 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid.
What is the SMILES notation for 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid?
The canonical SMILES for 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid?
The InChIKey is LEIFKRCDLQWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C9H7NO/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,(H,11,12);1-6,10H.
What are the key properties of 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid?
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid is sourced from PubChem (CID 87759700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).