(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one

C25H28ClNO3 — CID 100824232

IUPAC(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIInChI=1S/C25H28ClNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3/t17-,20+,25+/m1/s1
InChIKeyKWLHNLSVNFCTMO-AUBMYDRESA-N
MW425.96 g/mol
LogP5.11
Rot. Bonds3

About (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 100824232) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID100824232
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIInChI=1S/C25H28ClNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3/t17-,20+,25+/m1/s1
InChIKeyKWLHNLSVNFCTMO-AUBMYDRESA-N
XLogP5.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17138860
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 42587326
(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 7365658
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945
1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
CID 655041
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 26413998
(3R)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
CID 98185863
1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 66522994
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 95731462
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
3-hydroxy-3-(1-methyl-2-oxo-3H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
CID 71729335

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one (CID 100824232) is (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one is CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1.
What is the InChIKey of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is KWLHNLSVNFCTMO-AUBMYDRESA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3/t17-,20+,25+/m1/s1.
What are the key properties of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 425.96 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 100824232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).