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

C27H20ClNO3 — CID 95244688

IUPAC(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClNO3/c28-22-9-5-6-18(14-22)17-29-24-11-4-3-10-23(24)27(32,26(29)31)16-25(30)21-13-12-19-7-1-2-8-20(19)15-21/h1-15,32H,16-17H2/t27-/m0/s1
InChIKeyGAAASXQLZLBYRB-MHZLTWQESA-N
MW441.91 g/mol
LogP5.50
Rot. Bonds5

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

(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one (PubChem CID 95244688) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
PubChem CID95244688
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClNO3/c28-22-9-5-6-18(14-22)17-29-24-11-4-3-10-23(24)27(32,26(29)31)16-25(30)21-13-12-19-7-1-2-8-20(19)15-21/h1-15,32H,16-17H2/t27-/m0/s1
InChIKeyGAAASXQLZLBYRB-MHZLTWQESA-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

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
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
(3R)-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 40823101
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3S)-1-[(3-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244691
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 66523117
(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
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one (CID 95244688) is (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
The InChIKey is GAAASXQLZLBYRB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H20ClNO3/c28-22-9-5-6-18(14-22)17-29-24-11-4-3-10-23(24)27(32,26(29)31)16-25(30)21-13-12-19-7-1-2-8-20(19)15-21/h1-15,32H,16-17H2/t27-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one?
(3S)-1-[(3-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 (3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one is sourced from PubChem (CID 95244688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).