(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one

C24H21NO4 — CID 72697841

IUPAC(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@]2(O)CC(=O)c1ccccc1
InChIInChI=1S/C24H21NO4/c1-29-19-12-13-20-21(14-19)25(16-17-8-4-2-5-9-17)23(27)24(20,28)15-22(26)18-10-6-3-7-11-18/h2-14,28H,15-16H2,1H3/t24-/m0/s1
InChIKeyGTJSYQCVUYUQIT-DEOSSOPVSA-N
MW387.44 g/mol
LogP3.70
Rot. Bonds6

About (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one

(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one (PubChem CID 72697841) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
PubChem CID72697841
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@]2(O)CC(=O)c1ccccc1
InChIInChI=1S/C24H21NO4/c1-29-19-12-13-20-21(14-19)25(16-17-8-4-2-5-9-17)23(27)24(20,28)15-22(26)18-10-6-3-7-11-18/h2-14,28H,15-16H2,1H3/t24-/m0/s1
InChIKeyGTJSYQCVUYUQIT-DEOSSOPVSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2910365
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1320074
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one (CID 72697841) is (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one is COc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@]2(O)CC(=O)c1ccccc1.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one?
The InChIKey is GTJSYQCVUYUQIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21NO4/c1-29-19-12-13-20-21(14-19)25(16-17-8-4-2-5-9-17)23(27)24(20,28)15-22(26)18-10-6-3-7-11-18/h2-14,28H,15-16H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one?
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one has a molecular weight of 387.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one is sourced from PubChem (CID 72697841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).