2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid

C32H26ClNO4S — CID 144760612

IUPAC2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccc(SC)cc5)cc4)cc32)cc1CC(=O)O
InChIInChI=1S/C32H26ClNO4S/c1-38-30-14-4-19(15-23(30)16-31(35)36)3-13-25-27-17-26(28(33)18-29(27)34-32(25)37)22-7-5-20(6-8-22)21-9-11-24(39-2)12-10-21/h4-15,17-18H,3,16H2,1-2H3,(H,34,37)(H,35,36)/b25-13-
InChIKeyPCZLKNONTYXUSQ-MXAYSNPKSA-N
MW556.08 g/mol
LogP7.61
Rot. Bonds8

About 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid

2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid (PubChem CID 144760612) has the molecular formula C32H26ClNO4S and a molecular weight of 556.08 g/mol. Its IUPAC name is 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid
PubChem CID144760612
Molecular FormulaC32H26ClNO4S
Molecular Weight556.08 g/mol
Exact Mass555.13
IUPAC Name2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccc(SC)cc5)cc4)cc32)cc1CC(=O)O
InChIInChI=1S/C32H26ClNO4S/c1-38-30-14-4-19(15-23(30)16-31(35)36)3-13-25-27-17-26(28(33)18-29(27)34-32(25)37)22-7-5-20(6-8-22)21-9-11-24(39-2)12-10-21/h4-15,17-18H,3,16H2,1-2H3,(H,34,37)(H,35,36)/b25-13-
InChIKeyPCZLKNONTYXUSQ-MXAYSNPKSA-N
XLogP7.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid
CID 140758390
2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane
CID 144760494
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid
CID 54213920
4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid
CID 140758386
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid (CID 144760612) is 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid is COc1ccc(C/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccc(SC)cc5)cc4)cc32)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid?
The InChIKey is PCZLKNONTYXUSQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C32H26ClNO4S/c1-38-30-14-4-19(15-23(30)16-31(35)36)3-13-25-27-17-26(28(33)18-29(27)34-32(25)37)22-7-5-20(6-8-22)21-9-11-24(39-2)12-10-21/h4-15,17-18H,3,16H2,1-2H3,(H,34,37)(H,35,36)/b25-13-.
What are the key properties of 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid?
2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid has a molecular weight of 556.08 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 144760612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).