ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate

C31H50N2O2 — CID 69424703

IUPACethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C31H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35-4-2)25-27-26-33-29-23-20-19-22-28(27)29/h11-12,19-20,22-23,26,30,32-33H,3-10,13-18,21,24-25H2,1-2H3/b12-11-/t30-/m0/s1
InChIKeyVUXWWSCDNWDLDY-NRESKRBGSA-N
MW482.75 g/mol
LogP8.27
Rot. Bonds21

About ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate (PubChem CID 69424703) has the molecular formula C31H50N2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate
PubChem CID69424703
Molecular FormulaC31H50N2O2
Molecular Weight482.75 g/mol
Exact Mass482.39
IUPAC Nameethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C31H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35-4-2)25-27-26-33-29-23-20-19-22-28(27)29/h11-12,19-20,22-23,26,30,32-33H,3-10,13-18,21,24-25H2,1-2H3/b12-11-/t30-/m0/s1
InChIKeyVUXWWSCDNWDLDY-NRESKRBGSA-N
XLogP8.27
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
(9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 102343767
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate (CID 69424703) is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate?
The InChIKey is VUXWWSCDNWDLDY-NRESKRBGSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35-4-2)25-27-26-33-29-23-20-19-22-28(27)29/h11-12,19-20,22-23,26,30,32-33H,3-10,13-18,21,24-25H2,1-2H3/b12-11-/t30-/m0/s1.
What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate?
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate has a molecular weight of 482.75 g/mol, XLogP of 8.27, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate is sourced from PubChem (CID 69424703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).