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

C19H25NO3 — CID 1349448

IUPAC(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
SMILESCCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C19H25NO3/c1-4-18(2,3)12-9-10-16(21)14(11-12)19(23)13-7-5-6-8-15(13)20-17(19)22/h5-8,12,14,23H,4,9-11H2,1-3H3,(H,20,22)/t12-,14+,19+/m1/s1
InChIKeyWCACBDNVHOXDEM-UHYGZKCKSA-N
MW315.41 g/mol
LogP3.25
Rot. Bonds3

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

(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one (PubChem CID 1349448) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
PubChem CID1349448
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
SMILESCCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1
InChIInChI=1S/C19H25NO3/c1-4-18(2,3)12-9-10-16(21)14(11-12)19(23)13-7-5-6-8-15(13)20-17(19)22/h5-8,12,14,23H,4,9-11H2,1-3H3,(H,20,22)/t12-,14+,19+/m1/s1
InChIKeyWCACBDNVHOXDEM-UHYGZKCKSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one (CID 1349448) is (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one is CCC(C)(C)[C@@H]1CCC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)C1.
What is the InChIKey of (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one?
The InChIKey is WCACBDNVHOXDEM-UHYGZKCKSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-18(2,3)12-9-10-16(21)14(11-12)19(23)13-7-5-6-8-15(13)20-17(19)22/h5-8,12,14,23H,4,9-11H2,1-3H3,(H,20,22)/t12-,14+,19+/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one?
(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one is sourced from PubChem (CID 1349448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).