(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one

C18H19NO3 — CID 9177438

IUPAC(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
SMILESC[C@@H](O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3/c1-13(20)11-18(22)15-9-5-6-10-16(15)19(17(18)21)12-14-7-3-2-4-8-14/h2-10,13,20,22H,11-12H2,1H3/t13-,18+/m1/s1
InChIKeyKKWYOWRZWRYLDK-ACJLOTCBSA-N
MW297.35 g/mol
LogP2.19
Rot. Bonds4

About (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one

(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one (PubChem CID 9177438) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
PubChem CID9177438
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
SMILESC[C@@H](O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3/c1-13(20)11-18(22)15-9-5-6-10-16(15)19(17(18)21)12-14-7-3-2-4-8-14/h2-10,13,20,22H,11-12H2,1H3/t13-,18+/m1/s1
InChIKeyKKWYOWRZWRYLDK-ACJLOTCBSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-3-[(2R)-2-hydroxypropyl]-1-prop-2-enylindol-2-one
CID 9177418
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
CID 102100128
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one (CID 9177438) is (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one is C[C@@H](O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one?
The InChIKey is KKWYOWRZWRYLDK-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(20)11-18(22)15-9-5-6-10-16(15)19(17(18)21)12-14-7-3-2-4-8-14/h2-10,13,20,22H,11-12H2,1H3/t13-,18+/m1/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one?
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one has a molecular weight of 297.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one is sourced from PubChem (CID 9177438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).