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

C23H29NO2 — CID 134947968

IUPAC(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
SMILESCCCCCC[C@H](C)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H29NO2/c1-3-4-5-7-12-18(2)23(26)20-15-10-11-16-21(20)24(22(23)25)17-19-13-8-6-9-14-19/h6,8-11,13-16,18,26H,3-5,7,12,17H2,1-2H3/t18-,23+/m0/s1
InChIKeyJGRWKOBHYATAGL-FDDCHVKYSA-N
MW351.49 g/mol
LogP5.03
Rot. Bonds8

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

(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one (PubChem CID 134947968) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
PubChem CID134947968
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
SMILESCCCCCC[C@H](C)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H29NO2/c1-3-4-5-7-12-18(2)23(26)20-15-10-11-16-21(20)24(22(23)25)17-19-13-8-6-9-14-19/h6,8-11,13-16,18,26H,3-5,7,12,17H2,1-2H3/t18-,23+/m0/s1
InChIKeyJGRWKOBHYATAGL-FDDCHVKYSA-N
XLogP5.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281273
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one (CID 134947968) is (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one is CCCCCC[C@H](C)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one?
The InChIKey is JGRWKOBHYATAGL-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-4-5-7-12-18(2)23(26)20-15-10-11-16-21(20)24(22(23)25)17-19-13-8-6-9-14-19/h6,8-11,13-16,18,26H,3-5,7,12,17H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one?
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one has a molecular weight of 351.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one is sourced from PubChem (CID 134947968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).