2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid

C29H21ClN2O3 — CID 140758390

IUPAC2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid
SMILESCc1ccc(/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccncc5)cc4)cc32)cc1CC(=O)O
InChIInChI=1S/C29H21ClN2O3/c1-17-2-3-18(12-22(17)14-28(33)34)13-25-24-15-23(26(30)16-27(24)32-29(25)35)21-6-4-19(5-7-21)20-8-10-31-11-9-20/h2-13,15-16H,14H2,1H3,(H,32,35)(H,33,34)/b25-13-
InChIKeyGRINAVBHXJSFLF-MXAYSNPKSA-N
MW480.95 g/mol
LogP6.50
Rot. Bonds5

About 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid

2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid (PubChem CID 140758390) has the molecular formula C29H21ClN2O3 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid
PubChem CID140758390
Molecular FormulaC29H21ClN2O3
Molecular Weight480.95 g/mol
Exact Mass480.12
IUPAC Name2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid
SMILESCc1ccc(/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccncc5)cc4)cc32)cc1CC(=O)O
InChIInChI=1S/C29H21ClN2O3/c1-17-2-3-18(12-22(17)14-28(33)34)13-25-24-15-23(26(30)16-27(24)32-29(25)35)21-6-4-19(5-7-21)20-8-10-31-11-9-20/h2-13,15-16H,14H2,1H3,(H,32,35)(H,33,34)/b25-13-
InChIKeyGRINAVBHXJSFLF-MXAYSNPKSA-N
XLogP6.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid (CID 140758390) is 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid is Cc1ccc(/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccncc5)cc4)cc32)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid?
The InChIKey is GRINAVBHXJSFLF-MXAYSNPKSA-N. The full InChI is InChI=1S/C29H21ClN2O3/c1-17-2-3-18(12-22(17)14-28(33)34)13-25-24-15-23(26(30)16-27(24)32-29(25)35)21-6-4-19(5-7-21)20-8-10-31-11-9-20/h2-13,15-16H,14H2,1H3,(H,32,35)(H,33,34)/b25-13-.
What are the key properties of 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid?
2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid has a molecular weight of 480.95 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 140758390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).