1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol

C19H19NO3S — CID 10521192

IUPAC1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H19NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-11,13,19,21H,1,12H2,2H3
InChIKeyBWMXYBJOGZGWPV-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.88
Rot. Bonds5

About 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol

1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol (PubChem CID 10521192) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
PubChem CID10521192
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H19NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-11,13,19,21H,1,12H2,2H3
InChIKeyBWMXYBJOGZGWPV-UHFFFAOYSA-N
XLogP3.88
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol (CID 10521192) is 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol?
The InChIKey is BWMXYBJOGZGWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-11,13,19,21H,1,12H2,2H3.
What are the key properties of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol?
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol has a molecular weight of 341.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol is sourced from PubChem (CID 10521192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).