(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one

C20H21NO5S — CID 11269210

IUPAC(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
SMILESCOc1ccc([C@H](C)C(=O)CO)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C20H21NO5S/c1-13-4-6-15(7-5-13)27(24,25)21-11-10-17-16(14(2)18(23)12-22)8-9-19(26-3)20(17)21/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyOFLMPLKSRKFXNJ-AWEZNQCLSA-N
MW387.46 g/mol
LogP2.86
Rot. Bonds6

About (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one

(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one (PubChem CID 11269210) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
PubChem CID11269210
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
SMILESCOc1ccc([C@H](C)C(=O)CO)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C20H21NO5S/c1-13-4-6-15(7-5-13)27(24,25)21-11-10-17-16(14(2)18(23)12-22)8-9-19(26-3)20(17)21/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyOFLMPLKSRKFXNJ-AWEZNQCLSA-N
XLogP2.86
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
CID 13088187
4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile
CID 129265153
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 11595914
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
CID 126653048
2-(2-methoxy-5-methylphenyl)pentan-3-one
CID 79308264
1-(2-methoxyacetyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 8593738
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11671435

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one?
The IUPAC name of (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one (CID 11269210) is (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one.
What is the SMILES notation for (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one?
The canonical SMILES for (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one is COc1ccc([C@H](C)C(=O)CO)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one?
The InChIKey is OFLMPLKSRKFXNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-4-6-15(7-5-13)27(24,25)21-11-10-17-16(14(2)18(23)12-22)8-9-19(26-3)20(17)21/h4-11,14,22H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one?
(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one has a molecular weight of 387.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one is sourced from PubChem (CID 11269210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).