1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole

C30H23BrN2O4S2 — CID 160790193

IUPAC1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole
SMILESC=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C16H13NO2S.C14H10BrNO2S/c1-2-13-7-6-10-16-15(13)11-12-17(16)20(18,19)14-8-4-3-5-9-14;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11/h2-12H,1H2;1-10H
InChIKeySBSRJJRQCLPKSV-UHFFFAOYSA-N
MW619.56 g/mol
LogP7.16
Rot. Bonds5

About 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole

1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole (PubChem CID 160790193) has the molecular formula C30H23BrN2O4S2 and a molecular weight of 619.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole
PubChem CID160790193
Molecular FormulaC30H23BrN2O4S2
Molecular Weight619.56 g/mol
Exact Mass618.03
IUPAC Name1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole
SMILESC=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C16H13NO2S.C14H10BrNO2S/c1-2-13-7-6-10-16-15(13)11-12-17(16)20(18,19)14-8-4-3-5-9-14;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11/h2-12H,1H2;1-10H
InChIKeySBSRJJRQCLPKSV-UHFFFAOYSA-N
XLogP7.16
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10136837
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5HT6-ligand-1
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1-(2-Bromophenyl)sulfonyl-3-(1-ethylpyrrolidin-3-yl)indole
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CID 2862716
[2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethyl]-dimethyl-amine
CID 9862256
[3-(1-Benzenesulfonyl-1H-indol-4-yl)-propyl]-dimethyl-amine
CID 9906059
3-(1-Benzyl-pyrrolidin-3-yl)-1-(2-bromo-benzenesulfonyl)-1H-indole
CID 10141477
1-(4-Bromophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965330
1-(Benzenesulfonyl)-3-bromo-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24966378
3-Bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24966381
3-Bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
CID 24966734

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole?
The IUPAC name of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole (CID 160790193) is 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole is C=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole?
The InChIKey is SBSRJJRQCLPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S.C14H10BrNO2S/c1-2-13-7-6-10-16-15(13)11-12-17(16)20(18,19)14-8-4-3-5-9-14;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11/h2-12H,1H2;1-10H.
What are the key properties of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole?
1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole has a molecular weight of 619.56 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole is sourced from PubChem (CID 160790193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).