2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid

C23H21ClN2O3 — CID 71500317

IUPAC2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid
SMILESCc1ccc(-c2c(Nc3ccc(Cl)cc3)c3c(n2CC(=O)O)CCCC3=O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-14-5-7-15(8-6-14)23-22(25-17-11-9-16(24)10-12-17)21-18(3-2-4-19(21)27)26(23)13-20(28)29/h5-12,25H,2-4,13H2,1H3,(H,28,29)
InChIKeyQMDSMSGLPCDDAH-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.46
Rot. Bonds5

About 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid

2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid (PubChem CID 71500317) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid
PubChem CID71500317
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid
SMILESCc1ccc(-c2c(Nc3ccc(Cl)cc3)c3c(n2CC(=O)O)CCCC3=O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-14-5-7-15(8-6-14)23-22(25-17-11-9-16(24)10-12-17)21-18(3-2-4-19(21)27)26(23)13-20(28)29/h5-12,25H,2-4,13H2,1H3,(H,28,29)
InChIKeyQMDSMSGLPCDDAH-UHFFFAOYSA-N
XLogP5.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid (CID 71500317) is 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid is Cc1ccc(-c2c(Nc3ccc(Cl)cc3)c3c(n2CC(=O)O)CCCC3=O)cc1.
What is the InChIKey of 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid?
The InChIKey is QMDSMSGLPCDDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-14-5-7-15(8-6-14)23-22(25-17-11-9-16(24)10-12-17)21-18(3-2-4-19(21)27)26(23)13-20(28)29/h5-12,25H,2-4,13H2,1H3,(H,28,29).
What are the key properties of 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid?
2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid has a molecular weight of 408.89 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloroanilino)-2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]acetic acid is sourced from PubChem (CID 71500317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).