(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one

C29H31NO3 — CID 1216244

IUPAC(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
SMILESCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-5-21-11-14-22(15-12-21)27(31)17-29(33)25-8-6-7-9-26(25)30(28(29)32)18-24-16-23(19(2)3)13-10-20(24)4/h6-16,19,33H,5,17-18H2,1-4H3/t29-/m0/s1
InChIKeyJRTAAIJYRVGGEA-LJAQVGFWSA-N
MW441.57 g/mol
LogP5.69
Rot. Bonds7

About (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one

(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (PubChem CID 1216244) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
PubChem CID1216244
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
SMILESCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-5-21-11-14-22(15-12-21)27(31)17-29(33)25-8-6-7-9-26(25)30(28(29)32)18-24-16-23(19(2)3)13-10-20(24)4/h6-16,19,33H,5,17-18H2,1-4H3/t29-/m0/s1
InChIKeyJRTAAIJYRVGGEA-LJAQVGFWSA-N
XLogP5.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one with MolForge

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Related Compounds

(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 41145224
3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5221445
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 3741581
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 41339042
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 17077941
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The IUPAC name of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (CID 1216244) is (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The canonical SMILES for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The InChIKey is JRTAAIJYRVGGEA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31NO3/c1-5-21-11-14-22(15-12-21)27(31)17-29(33)25-8-6-7-9-26(25)30(28(29)32)18-24-16-23(19(2)3)13-10-20(24)4/h6-16,19,33H,5,17-18H2,1-4H3/t29-/m0/s1.
What are the key properties of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one has a molecular weight of 441.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is sourced from PubChem (CID 1216244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).