(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid

C17H20N2O3 — CID 120692449

IUPAC(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h2-6,8,11,15,18H,7,9-10H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeySXOQIONJDLSWKF-NSCUHMNNSA-N
MW300.36 g/mol
LogP2.64
Rot. Bonds7

About (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid

(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid (PubChem CID 120692449) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
PubChem CID120692449
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h2-6,8,11,15,18H,7,9-10H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeySXOQIONJDLSWKF-NSCUHMNNSA-N
XLogP2.64
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
3-(1H-indol-3-yl)-N-[(2S)-pent-4-en-2-yl]propanamide
CID 97086843
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
CID 120692677
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid (CID 120692449) is (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid?
The InChIKey is SXOQIONJDLSWKF-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h2-6,8,11,15,18H,7,9-10H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid?
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).