(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

C31H27NO3 — CID 40878419

IUPAC(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)c1
InChIInChI=1S/C31H27NO3/c1-21-12-13-22(2)26(18-21)20-32-28-11-7-6-10-27(28)31(35,30(32)34)19-29(33)25-16-14-24(15-17-25)23-8-4-3-5-9-23/h3-18,35H,19-20H2,1-2H3/t31-/m0/s1
InChIKeyDPWSMSMLOKFNIR-HKBQPEDESA-N
MW461.56 g/mol
LogP5.98
Rot. Bonds6

About (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (PubChem CID 40878419) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
PubChem CID40878419
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)c1
InChIInChI=1S/C31H27NO3/c1-21-12-13-22(2)26(18-21)20-32-28-11-7-6-10-27(28)31(35,30(32)34)19-29(33)25-16-14-24(15-17-25)23-8-4-3-5-9-23/h3-18,35H,19-20H2,1-2H3/t31-/m0/s1
InChIKeyDPWSMSMLOKFNIR-HKBQPEDESA-N
XLogP5.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 41145224
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(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
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40878432

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (CID 40878419) is (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)c1.
What is the InChIKey of (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The InChIKey is DPWSMSMLOKFNIR-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27NO3/c1-21-12-13-22(2)26(18-21)20-32-28-11-7-6-10-27(28)31(35,30(32)34)19-29(33)25-16-14-24(15-17-25)23-8-4-3-5-9-23/h3-18,35H,19-20H2,1-2H3/t31-/m0/s1.
What are the key properties of (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one has a molecular weight of 461.56 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).