2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid

C20H18N2O3 — CID 140635336

IUPAC2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)(c1ccc(C)cc1)n1ccc2ccccc21
InChIInChI=1S/C20H18N2O3/c1-3-18(23)21-20(19(24)25,16-10-8-14(2)9-11-16)22-13-12-15-6-4-5-7-17(15)22/h3-13H,1H2,2H3,(H,21,23)(H,24,25)
InChIKeyABDCGAVUAFBWOH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.04
Rot. Bonds5

About 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid

2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid (PubChem CID 140635336) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid.

Molecular Properties

Compound Name2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid
PubChem CID140635336
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)(c1ccc(C)cc1)n1ccc2ccccc21
InChIInChI=1S/C20H18N2O3/c1-3-18(23)21-20(19(24)25,16-10-8-14(2)9-11-16)22-13-12-15-6-4-5-7-17(15)22/h3-13H,1H2,2H3,(H,21,23)(H,24,25)
InChIKeyABDCGAVUAFBWOH-UHFFFAOYSA-N
XLogP3.04
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid?
The IUPAC name of 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid (CID 140635336) is 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid.
What is the SMILES notation for 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid?
The canonical SMILES for 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid is C=CC(=O)NC(C(=O)O)(c1ccc(C)cc1)n1ccc2ccccc21.
What is the InChIKey of 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid?
The InChIKey is ABDCGAVUAFBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-18(23)21-20(19(24)25,16-10-8-14(2)9-11-16)22-13-12-15-6-4-5-7-17(15)22/h3-13H,1H2,2H3,(H,21,23)(H,24,25).
What are the key properties of 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid?
2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid has a molecular weight of 334.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-1-yl-2-(4-methylphenyl)-2-(prop-2-enoylamino)acetic acid is sourced from PubChem (CID 140635336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).