(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol

C18H17NO3S — CID 122703575

IUPAC(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(/C=C/CO)cc32)cc1
InChIInChI=1S/C18H17NO3S/c1-14-4-8-17(9-5-14)23(21,22)19-11-10-16-7-6-15(3-2-12-20)13-18(16)19/h2-11,13,20H,12H2,1H3/b3-2+
InChIKeyYPZWXQGPEDCRIU-NSCUHMNNSA-N
MW327.41 g/mol
LogP3.19
Rot. Bonds4

About (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol

(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol (PubChem CID 122703575) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
PubChem CID122703575
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(/C=C/CO)cc32)cc1
InChIInChI=1S/C18H17NO3S/c1-14-4-8-17(9-5-14)23(21,22)19-11-10-16-7-6-15(3-2-12-20)13-18(16)19/h2-11,13,20H,12H2,1H3/b3-2+
InChIKeyYPZWXQGPEDCRIU-NSCUHMNNSA-N
XLogP3.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
CID 11121404
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139703317
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
5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 158395307
1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
CID 66891568
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
CID 174618464

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol (CID 122703575) is (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol is Cc1ccc(S(=O)(=O)n2ccc3ccc(/C=C/CO)cc32)cc1.
What is the InChIKey of (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol?
The InChIKey is YPZWXQGPEDCRIU-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-14-4-8-17(9-5-14)23(21,22)19-11-10-16-7-6-15(3-2-12-20)13-18(16)19/h2-11,13,20H,12H2,1H3/b3-2+.
What are the key properties of (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol?
(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol has a molecular weight of 327.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol is sourced from PubChem (CID 122703575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).