1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

C26H18ClNO5 — CID 2928032

IUPAC1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H18ClNO5/c27-20-10-4-1-8-17(20)15-28-21-11-5-3-9-19(21)26(32,25(28)31)14-22(29)18-13-16-7-2-6-12-23(16)33-24(18)30/h1-13,32H,14-15H2
InChIKeyPVECZOUIBQPFSW-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.45
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (PubChem CID 2928032) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
PubChem CID2928032
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Name1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H18ClNO5/c27-20-10-4-1-8-17(20)15-28-21-11-5-3-9-19(21)26(32,25(28)31)14-22(29)18-13-16-7-2-6-12-23(16)33-24(18)30/h1-13,32H,14-15H2
InChIKeyPVECZOUIBQPFSW-UHFFFAOYSA-N
XLogP4.45
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 1289138
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 1252411
3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 172646021
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1313604
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106104
5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 4522231
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 41339042
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875858

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (CID 2928032) is 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cc2ccccc2oc1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The InChIKey is PVECZOUIBQPFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO5/c27-20-10-4-1-8-17(20)15-28-21-11-5-3-9-19(21)26(32,25(28)31)14-22(29)18-13-16-7-2-6-12-23(16)33-24(18)30/h1-13,32H,14-15H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one has a molecular weight of 459.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is sourced from PubChem (CID 2928032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).