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

C16H19NO3 — CID 1240751

IUPAC(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
SMILESCC[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C16H19NO3/c1-2-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17-15(16)19/h3-6,10,12,20H,2,7-9H2,1H3,(H,17,19)/t10-,12-,16-/m1/s1
InChIKeyMGAMXLFMPHVLTP-NSODJVPESA-N
MW273.33 g/mol
LogP2.22
Rot. Bonds2

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

(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one (PubChem CID 1240751) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
PubChem CID1240751
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
SMILESCC[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C16H19NO3/c1-2-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17-15(16)19/h3-6,10,12,20H,2,7-9H2,1H3,(H,17,19)/t10-,12-,16-/m1/s1
InChIKeyMGAMXLFMPHVLTP-NSODJVPESA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(1S,5R)-5-ethyl-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
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945
(3R)-3-hydroxy-3-[(1R)-2-oxocycloheptyl]-1H-indol-2-one
CID 678131
(3S)-3-hydroxy-3-[(1R,3S)-3-methyl-2-oxocyclohexyl]-1H-indol-2-one
CID 7066270
3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one
CID 71835394
3-hydroxy-3-pyrrolidin-2-yl-1H-indol-2-one
CID 83034122
3-methyl-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 102208917
3-hydroxy-3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one
CID 2864705
4-ethyl-2-phenylcyclohexan-1-one
CID 156783397
(3R)-3-hydroxy-3-[(2S)-6-methoxy-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1H-indol-2-one
CID 838892
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one (CID 1240751) is (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one is CC[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)C1.
What is the InChIKey of (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is MGAMXLFMPHVLTP-NSODJVPESA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17-15(16)19/h3-6,10,12,20H,2,7-9H2,1H3,(H,17,19)/t10-,12-,16-/m1/s1.
What are the key properties of (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one?
(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 273.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 1240751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).