3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol

C18H18ClNO3S — CID 69347334

IUPAC3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol
SMILESCC(CO)Cc1c(S(=O)(=O)c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO3S/c1-12(11-21)9-16-15-10-13(19)7-8-17(15)20-18(16)24(22,23)14-5-3-2-4-6-14/h2-8,10,12,20-21H,9,11H2,1H3
InChIKeyNKEACFGQUQHKTB-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.83
Rot. Bonds5

About 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol

3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol (PubChem CID 69347334) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol
PubChem CID69347334
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol
SMILESCC(CO)Cc1c(S(=O)(=O)c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO3S/c1-12(11-21)9-16-15-10-13(19)7-8-17(15)20-18(16)24(22,23)14-5-3-2-4-6-14/h2-8,10,12,20-21H,9,11H2,1H3
InChIKeyNKEACFGQUQHKTB-UHFFFAOYSA-N
XLogP3.83
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole
CID 12965793
5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole
CID 118711019
5-Chloro-2-(phenylsulfonyl)-1H-indole
CID 22731789
[(1S)-2-[5-fluoro-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]cyclopropyl]methanol
CID 69841775
2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 141123679
2-((4-Chlorophenyl)sulfonyl)-1H-indole
CID 73424931
3-(benzenesulfonyl)-5-chloro-2-methyl-1H-indole
CID 134907091
3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole
CID 168972476
5-chloro-3-(4-methylsulfonylphenyl)-2-phenyl-1H-indole
CID 10385203
(RS,SR)-2-benzenesulfonyl-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-propionic acid
CID 11212243
(RS,SR)-2-(1-benzenesulfonyl-2-methoxy-1-methyl-ethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
CID 11384542
2-(1H-indol-2-ylsulfanyl)-2-phenylbutan-1-ol
CID 15725042

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol (CID 69347334) is 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol is CC(CO)Cc1c(S(=O)(=O)c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol?
The InChIKey is NKEACFGQUQHKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12(11-21)9-16-15-10-13(19)7-8-17(15)20-18(16)24(22,23)14-5-3-2-4-6-14/h2-8,10,12,20-21H,9,11H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol?
3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol has a molecular weight of 363.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-5-chloro-1H-indol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 69347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).