1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one

C24H18ClNO2 — CID 102365931

IUPAC1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
SMILESCc1ccc(C#CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H18ClNO2/c1-17-7-9-18(10-8-17)13-14-24(28)21-15-20(25)11-12-22(21)26(23(24)27)16-19-5-3-2-4-6-19/h2-12,15,28H,16H2,1H3
InChIKeyVSYLYINMLYGMKZ-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.43
Rot. Bonds2

About 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one

1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one (PubChem CID 102365931) has the molecular formula C24H18ClNO2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
PubChem CID102365931
Molecular FormulaC24H18ClNO2
Molecular Weight387.87 g/mol
Exact Mass387.10
IUPAC Name1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
SMILESCc1ccc(C#CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H18ClNO2/c1-17-7-9-18(10-8-17)13-14-24(28)21-15-20(25)11-12-22(21)26(23(24)27)16-19-5-3-2-4-6-19/h2-12,15,28H,16H2,1H3
InChIKeyVSYLYINMLYGMKZ-UHFFFAOYSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-benzyl-5-methyl-3-(2-phenylethynyl)indol-2-one
CID 57379529
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one
CID 134845634
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one
CID 162398533
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one?
The IUPAC name of 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one (CID 102365931) is 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one?
The canonical SMILES for 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one is Cc1ccc(C#CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one?
The InChIKey is VSYLYINMLYGMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO2/c1-17-7-9-18(10-8-17)13-14-24(28)21-15-20(25)11-12-22(21)26(23(24)27)16-19-5-3-2-4-6-19/h2-12,15,28H,16H2,1H3.
What are the key properties of 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one?
1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one has a molecular weight of 387.87 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one is sourced from PubChem (CID 102365931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).