3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

C23H24N2O3 — CID 59031669

IUPAC3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)O
InChIInChI=1S/C23H24N2O3/c1-14-12-20(17-4-5-21-18(13-17)6-8-24-21)15(2)10-19(14)11-16(3)23(28)25-9-7-22(26)27/h4-6,8,10-13,24H,7,9H2,1-3H3,(H,25,28)(H,26,27)/b16-11+
InChIKeyHRENPUHDQIKXCI-LFIBNONCSA-N
MW376.46 g/mol
LogP4.45
Rot. Bonds6

About 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (PubChem CID 59031669) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
PubChem CID59031669
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)O
InChIInChI=1S/C23H24N2O3/c1-14-12-20(17-4-5-21-18(13-17)6-8-24-21)15(2)10-19(14)11-16(3)23(28)25-9-7-22(26)27/h4-6,8,10-13,24H,7,9H2,1-3H3,(H,25,28)(H,26,27)/b16-11+
InChIKeyHRENPUHDQIKXCI-LFIBNONCSA-N
XLogP4.45
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031605
(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031282
(Z)-2-acetamido-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
CID 59031194
(Z)-N-cyclopropyl-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methoxyprop-2-enamide
CID 59031313
(E)-N-cyclopentyl-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]prop-2-enamide
CID 59031329
(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031318
(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031701
N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 73036200
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
(E)-N-cyclopropyl-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031388
(E)-3-[4-(4-aminophenyl)-2,5-dimethylphenyl]-N-tert-butyl-2-methylprop-2-enamide
CID 59031475
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (CID 59031669) is 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is C/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The InChIKey is HRENPUHDQIKXCI-LFIBNONCSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-12-20(17-4-5-21-18(13-17)6-8-24-21)15(2)10-19(14)11-16(3)23(28)25-9-7-22(26)27/h4-6,8,10-13,24H,7,9H2,1-3H3,(H,25,28)(H,26,27)/b16-11+.
What are the key properties of 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 59031669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).