(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one

C20H27NO3 — CID 7365658

IUPAC(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
SMILESCCC(C)(C)[C@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(C)c3ccccc32)C1
InChIInChI=1S/C20H27NO3/c1-5-19(2,3)13-10-11-17(22)15(12-13)20(24)14-8-6-7-9-16(14)21(4)18(20)23/h6-9,13,15,24H,5,10-12H2,1-4H3/t13-,15+,20+/m0/s1
InChIKeyFZLYWLDMWONEHF-XBHMSOGKSA-N
MW329.44 g/mol
LogP3.27
Rot. Bonds3

About (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one

(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one (PubChem CID 7365658) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
PubChem CID7365658
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
SMILESCCC(C)(C)[C@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(C)c3ccccc32)C1
InChIInChI=1S/C20H27NO3/c1-5-19(2,3)13-10-11-17(22)15(12-13)20(24)14-8-6-7-9-16(14)21(4)18(20)23/h6-9,13,15,24H,5,10-12H2,1-4H3/t13-,15+,20+/m0/s1
InChIKeyFZLYWLDMWONEHF-XBHMSOGKSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one with MolForge

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Related Compounds

(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 42587326
(3R)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
CID 98185863
(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
CID 716694
(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
CID 1349448
3-hydroxy-1-methyl-3-(2-oxocyclopentyl)indol-2-one
CID 10399607
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 100824232
(3S)-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 723557
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1-methylindol-2-one
CID 695696
3-ethyl-1,3-dimethylindol-2-one
CID 14449303

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one (CID 7365658) is (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one is CCC(C)(C)[C@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(C)c3ccccc32)C1.
What is the InChIKey of (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The InChIKey is FZLYWLDMWONEHF-XBHMSOGKSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-19(2,3)13-10-11-17(22)15(12-13)20(24)14-8-6-7-9-16(14)21(4)18(20)23/h6-9,13,15,24H,5,10-12H2,1-4H3/t13-,15+,20+/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
(3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one has a molecular weight of 329.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-methyl-3-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one is sourced from PubChem (CID 7365658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).