1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

C24H19ClN2O6 — CID 66523117

IUPAC1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3
InChIKeyRCPAWPOVASCYGK-UHFFFAOYSA-N
MW466.88 g/mol
LogP4.26
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 66523117) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID66523117
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3
InChIKeyRCPAWPOVASCYGK-UHFFFAOYSA-N
XLogP4.26
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878371
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 3622200
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 40875570
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866
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
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 66523117) is 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is RCPAWPOVASCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 466.88 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 66523117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).