(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one

C26H30FNO3 — CID 42587326

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-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(Cc3ccc(F)cc3)c3ccccc32)C1
InChIInChI=1S/C26H30FNO3/c1-4-25(2,3)18-11-14-23(29)21(15-18)26(31)20-7-5-6-8-22(20)28(24(26)30)16-17-9-12-19(27)13-10-17/h5-10,12-13,18,21,31H,4,11,14-16H2,1-3H3/t18-,21-,26-/m1/s1
InChIKeyXPCARUDWUHWMFW-KAWPREARSA-N
MW423.53 g/mol
LogP4.98
Rot. Bonds5

About (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one

(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one (PubChem CID 42587326) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
PubChem CID42587326
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-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(Cc3ccc(F)cc3)c3ccccc32)C1
InChIInChI=1S/C26H30FNO3/c1-4-25(2,3)18-11-14-23(29)21(15-18)26(31)20-7-5-6-8-22(20)28(24(26)30)16-17-9-12-19(27)13-10-17/h5-10,12-13,18,21,31H,4,11,14-16H2,1-3H3/t18-,21-,26-/m1/s1
InChIKeyXPCARUDWUHWMFW-KAWPREARSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one with MolForge

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Related Compounds

3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17138860
(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-[(1S,5S)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 7365658
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 26413998
1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
CID 655041
1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
CID 102334281
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(3-methylbut-2-enyl)indol-2-one
CID 132512055
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyridin-4-ylmethyl)indol-2-one
CID 7328364
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
(3R)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
CID 98185863
3-(4-fluorobenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016784

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one (CID 42587326) is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-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(Cc3ccc(F)cc3)c3ccccc32)C1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
The InChIKey is XPCARUDWUHWMFW-KAWPREARSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-4-25(2,3)18-11-14-23(29)21(15-18)26(31)20-7-5-6-8-22(20)28(24(26)30)16-17-9-12-19(27)13-10-17/h5-10,12-13,18,21,31H,4,11,14-16H2,1-3H3/t18-,21-,26-/m1/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one?
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one has a molecular weight of 423.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one is sourced from PubChem (CID 42587326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).