3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid

C15H16N2O2 — CID 28600015

IUPAC3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
SMILESN#CCCCn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C15H16N2O2/c16-9-3-4-10-17-11-12(7-8-15(18)19)13-5-1-2-6-14(13)17/h1-2,5-6,11H,3-4,7-8,10H2,(H,18,19)
InChIKeyKPOJJVYXCJIJAT-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.96
Rot. Bonds6

About 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid

3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid (PubChem CID 28600015) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
PubChem CID28600015
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
SMILESN#CCCCn1cc(CCC(=O)O)c2ccccc21
InChIInChI=1S/C15H16N2O2/c16-9-3-4-10-17-11-12(7-8-15(18)19)13-5-1-2-6-14(13)17/h1-2,5-6,11H,3-4,7-8,10H2,(H,18,19)
InChIKeyKPOJJVYXCJIJAT-UHFFFAOYSA-N
XLogP2.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758
3-[1-(2-ethoxyethyl)indol-3-yl]propanoic acid
CID 43457264
4-[1-[3-(dimethylamino)propyl]indol-3-yl]butanoic acid
CID 114525705
3-[1-(cyclopropylmethyl)indol-3-yl]propanoic acid
CID 63937608
6-(3-cyanoindol-1-yl)hexanoic acid
CID 71567711
4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
CID 43246925
3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]propanoic acid
CID 131734474
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
3-[1-[2-(carbamoylamino)-2-oxoethyl]indol-3-yl]propanoic acid
CID 28600029
4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
CID 54369650

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid (CID 28600015) is 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid is N#CCCCn1cc(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid?
The InChIKey is KPOJJVYXCJIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-9-3-4-10-17-11-12(7-8-15(18)19)13-5-1-2-6-14(13)17/h1-2,5-6,11H,3-4,7-8,10H2,(H,18,19).
What are the key properties of 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid?
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 28600015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).