3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid

C29H42N2O3 — CID 54399451

IUPAC3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h6-7,9-10,17-20,23,27,30H,2-5,8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyVMJGIIURAHPLEX-UHFFFAOYSA-N
MW466.67 g/mol
LogP7.09
Rot. Bonds18

About 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid

3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid (PubChem CID 54399451) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
PubChem CID54399451
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h6-7,9-10,17-20,23,27,30H,2-5,8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyVMJGIIURAHPLEX-UHFFFAOYSA-N
XLogP7.09
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
3-(5-fluoro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 70499115
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 57252882
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614
(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22824833

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid (CID 54399451) is 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid is CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid?
The InChIKey is VMJGIIURAHPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h6-7,9-10,17-20,23,27,30H,2-5,8,11-16,21-22H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid?
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid has a molecular weight of 466.67 g/mol, XLogP of 7.09, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid is sourced from PubChem (CID 54399451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).