(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid

C26H23NO2 — CID 19742033

IUPAC(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2cccc(C)c2)c1
InChIInChI=1S/C26H23NO2/c1-18-7-6-10-23(15-18)26(20-8-4-3-5-9-20)27-14-13-22-17-21(11-12-24(22)27)19(2)16-25(28)29/h3-17,26H,1-2H3,(H,28,29)/b19-16+
InChIKeyPONAEXBISXMBNN-KNTRCKAVSA-N
MW381.48 g/mol
LogP6.08
Rot. Bonds5

About (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid

(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid (PubChem CID 19742033) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid
PubChem CID19742033
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2cccc(C)c2)c1
InChIInChI=1S/C26H23NO2/c1-18-7-6-10-23(15-18)26(20-8-4-3-5-9-20)27-14-13-22-17-21(11-12-24(22)27)19(2)16-25(28)29/h3-17,26H,1-2H3,(H,28,29)/b19-16+
InChIKeyPONAEXBISXMBNN-KNTRCKAVSA-N
XLogP6.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid (CID 19742033) is (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2cccc(C)c2)c1.
What is the InChIKey of (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid?
The InChIKey is PONAEXBISXMBNN-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H23NO2/c1-18-7-6-10-23(15-18)26(20-8-4-3-5-9-20)27-14-13-22-17-21(11-12-24(22)27)19(2)16-25(28)29/h3-17,26H,1-2H3,(H,28,29)/b19-16+.
What are the key properties of (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid?
(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid has a molecular weight of 381.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 19742033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).