(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol

C19H19NO3S — CID 11121404

IUPAC(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H19NO3S/c1-19(2,21)12-10-15-8-9-16-11-13-20(18(16)14-15)24(22,23)17-6-4-3-5-7-17/h3-14,21H,1-2H3/b12-10+
InChIKeyCQHDUKVQFYJIQY-ZRDIBKRKSA-N
MW341.43 g/mol
LogP3.66
Rot. Bonds4

About (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol

(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol (PubChem CID 11121404) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
PubChem CID11121404
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H19NO3S/c1-19(2,21)12-10-15-8-9-16-11-13-20(18(16)14-15)24(22,23)17-6-4-3-5-7-17/h3-14,21H,1-2H3/b12-10+
InChIKeyCQHDUKVQFYJIQY-ZRDIBKRKSA-N
XLogP3.66
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
CID 122703575
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 156542412
4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337489
4-(4-fluorophenyl)-2-[(E)-2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337484
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139703317
1-(benzenesulfonyl)-6-(trifluoromethyl)pyrrolo[3,2-c]pyridine
CID 150655261
1-(benzenesulfonyl)-N,N-dimethylindol-5-amine
CID 162661549
3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 71953015

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol (CID 11121404) is (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol?
The InChIKey is CQHDUKVQFYJIQY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-19(2,21)12-10-15-8-9-16-11-13-20(18(16)14-15)24(22,23)17-6-4-3-5-7-17/h3-14,21H,1-2H3/b12-10+.
What are the key properties of (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol?
(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol has a molecular weight of 341.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 11121404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).