1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H22ClNO5 — CID 45259060

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1OC
InChIInChI=1S/C25H22ClNO5/c1-31-22-11-10-17(13-23(22)32-2)21(28)14-25(30)19-8-3-4-9-20(19)27(24(25)29)15-16-6-5-7-18(26)12-16/h3-13,30H,14-15H2,1-2H3
InChIKeyUDBKPBGJXXVPJI-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.36
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 45259060) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID45259060
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1OC
InChIInChI=1S/C25H22ClNO5/c1-31-22-11-10-17(13-23(22)32-2)21(28)14-25(30)19-8-3-4-9-20(19)27(24(25)29)15-16-6-5-7-18(26)12-16/h3-13,30H,14-15H2,1-2H3
InChIKeyUDBKPBGJXXVPJI-UHFFFAOYSA-N
XLogP4.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 66523117
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675
(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 4316166
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
CID 41339158
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2243141
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 45259060) is 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is UDBKPBGJXXVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-31-22-11-10-17(13-23(22)32-2)21(28)14-25(30)19-8-3-4-9-20(19)27(24(25)29)15-16-6-5-7-18(26)12-16/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 451.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 45259060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).