3-(3-cyanopropyl)-1H-indole-5-carboxylic acid

C13H12N2O2 — CID 71661534

IUPAC3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
SMILESN#CCCCc1c[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H12N2O2/c14-6-2-1-3-10-8-15-12-5-4-9(13(16)17)7-11(10)12/h4-5,7-8,15H,1-3H2,(H,16,17)
InChIKeyPJSIFUPXBQSVOR-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.71
Rot. Bonds4

About 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid

3-(3-cyanopropyl)-1H-indole-5-carboxylic acid (PubChem CID 71661534) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
PubChem CID71661534
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
SMILESN#CCCCc1c[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H12N2O2/c14-6-2-1-3-10-8-15-12-5-4-9(13(16)17)7-11(10)12/h4-5,7-8,15H,1-3H2,(H,16,17)
InChIKeyPJSIFUPXBQSVOR-UHFFFAOYSA-N
XLogP2.71
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-iodo-1H-indole-5-carboxylic acid
CID 50990518
3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 166517326

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid (CID 71661534) is 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid is N#CCCCc1c[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid?
The InChIKey is PJSIFUPXBQSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-6-2-1-3-10-8-15-12-5-4-9(13(16)17)7-11(10)12/h4-5,7-8,15H,1-3H2,(H,16,17).
What are the key properties of 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid?
3-(3-cyanopropyl)-1H-indole-5-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 71661534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).