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

C17H25NO3 — CID 9177416

IUPAC(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
SMILESCCCCCCN1C(=O)[C@](O)(C[C@H](C)O)c2ccccc21
InChIInChI=1S/C17H25NO3/c1-3-4-5-8-11-18-15-10-7-6-9-14(15)17(21,16(18)20)12-13(2)19/h6-7,9-10,13,19,21H,3-5,8,11-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyLRXHOTJTOJXUOE-GUYCJALGSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds7

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

(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one (PubChem CID 9177416) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
PubChem CID9177416
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
SMILESCCCCCCN1C(=O)[C@](O)(C[C@H](C)O)c2ccccc21
InChIInChI=1S/C17H25NO3/c1-3-4-5-8-11-18-15-10-7-6-9-14(15)17(21,16(18)20)12-13(2)19/h6-7,9-10,13,19,21H,3-5,8,11-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyLRXHOTJTOJXUOE-GUYCJALGSA-N
XLogP2.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3S)-3-hydroxy-3-[(2R)-2-hydroxypropyl]-1-prop-2-enylindol-2-one
CID 9177418
(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7334093
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
(3R)-3-hydroxy-3-(2-oxo-3-phenylpropyl)-1-propylindol-2-one
CID 7280995
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one?
The IUPAC name of (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one (CID 9177416) is (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one.
What is the SMILES notation for (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one?
The canonical SMILES for (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one is CCCCCCN1C(=O)[C@](O)(C[C@H](C)O)c2ccccc21.
What is the InChIKey of (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one?
The InChIKey is LRXHOTJTOJXUOE-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-5-8-11-18-15-10-7-6-9-14(15)17(21,16(18)20)12-13(2)19/h6-7,9-10,13,19,21H,3-5,8,11-12H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one?
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one is sourced from PubChem (CID 9177416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).