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

C16H19NO3 — CID 716694

IUPAC(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
SMILESC[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(C)c3ccccc32)C1
InChIInChI=1S/C16H19NO3/c1-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17(2)15(16)19/h3-6,10,12,20H,7-9H2,1-2H3/t10-,12-,16-/m1/s1
InChIKeyKFAODQBIWKOKBZ-NSODJVPESA-N
MW273.33 g/mol
LogP1.86
Rot. Bonds1

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

(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one (PubChem CID 716694) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
PubChem CID716694
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one
SMILESC[C@@H]1CCC(=O)[C@H]([C@@]2(O)C(=O)N(C)c3ccccc32)C1
InChIInChI=1S/C16H19NO3/c1-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17(2)15(16)19/h3-6,10,12,20H,7-9H2,1-2H3/t10-,12-,16-/m1/s1
InChIKeyKFAODQBIWKOKBZ-NSODJVPESA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one (CID 716694) is (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one is 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,5R)-5-methyl-2-oxocyclohexyl]indol-2-one?
The InChIKey is KFAODQBIWKOKBZ-NSODJVPESA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-7-8-14(18)12(9-10)16(20)11-5-3-4-6-13(11)17(2)15(16)19/h3-6,10,12,20H,7-9H2,1-2H3/t10-,12-,16-/m1/s1.
What are the key properties of (3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one?
(3S)-3-hydroxy-1-methyl-3-[(1S,5R)-5-methyl-2-oxocyclohexyl]indol-2-one has a molecular weight of 273.33 g/mol, XLogP of 1.86, 1 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,5R)-5-methyl-2-oxocyclohexyl]indol-2-one is sourced from PubChem (CID 716694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).