(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one

C18H23NO3 — CID 42561945

IUPAC(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-8-9-15(20)13(10-11)18(22)12-6-4-5-7-14(12)19-16(18)21/h4-7,11,13,22H,8-10H2,1-3H3,(H,19,21)/t11-,13+,18+/m1/s1
InChIKeyVEWRWSHDMJYSEX-YNKQFZHNSA-N
MW301.39 g/mol
LogP2.86
Rot. Bonds1

About (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one

(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one (PubChem CID 42561945) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
PubChem CID42561945
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-8-9-15(20)13(10-11)18(22)12-6-4-5-7-14(12)19-16(18)21/h4-7,11,13,22H,8-10H2,1-3H3,(H,19,21)/t11-,13+,18+/m1/s1
InChIKeyVEWRWSHDMJYSEX-YNKQFZHNSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one with MolForge

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Related Compounds

(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
CID 1349448
(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 1240751
(3R)-3-hydroxy-3-[(1R)-2-oxocycloheptyl]-1H-indol-2-one
CID 678131
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-3-[(1R,3S)-3-methyl-2-oxocyclohexyl]-1H-indol-2-one
CID 7066270
3-methyl-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 102208917
3-hydroxy-3-pyrrolidin-2-yl-1H-indol-2-one
CID 83034122
3-hydroxy-3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one
CID 2864705
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 42587326
3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one
CID 71835394
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one (CID 42561945) is (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one is CC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1.
What is the InChIKey of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is VEWRWSHDMJYSEX-YNKQFZHNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)11-8-9-15(20)13(10-11)18(22)12-6-4-5-7-14(12)19-16(18)21/h4-7,11,13,22H,8-10H2,1-3H3,(H,19,21)/t11-,13+,18+/m1/s1.
What are the key properties of (3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 301.39 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 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]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 42561945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).