1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one

C27H20ClNO3 — CID 5127971

IUPAC1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClNO3/c28-22-13-9-18(10-14-22)17-29-24-8-4-3-7-23(24)27(32,26(29)31)16-25(30)21-12-11-19-5-1-2-6-20(19)15-21/h1-15,32H,16-17H2
InChIKeyMPTQJWZZVCCVEQ-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.50
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one (PubChem CID 5127971) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
PubChem CID5127971
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClNO3/c28-22-13-9-18(10-14-22)17-29-24-8-4-3-7-23(24)27(32,26(29)31)16-25(30)21-12-11-19-5-1-2-6-20(19)15-21/h1-15,32H,16-17H2
InChIKeyMPTQJWZZVCCVEQ-UHFFFAOYSA-N
XLogP5.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
(3R)-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 40823101
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 1289138
3-hydroxy-1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 45259080
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 2927962

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one (CID 5127971) is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2ccccc2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The InChIKey is MPTQJWZZVCCVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO3/c28-22-13-9-18(10-14-22)17-29-24-8-4-3-7-23(24)27(32,26(29)31)16-25(30)21-12-11-19-5-1-2-6-20(19)15-21/h1-15,32H,16-17H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one has a molecular weight of 441.91 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one is sourced from PubChem (CID 5127971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).