1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole

C32H27BrN2O4S2 — CID 158756276

IUPAC1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole
SMILESC=Cc1cccc2c1c(C)cn2S(=O)(=O)c1ccccc1.Cc1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-8-7-11-16-17(14)13(2)12-18(16)21(19,20)15-9-5-4-6-10-15;1-11-10-17(14-9-5-8-13(16)15(11)14)20(18,19)12-6-3-2-4-7-12/h3-12H,1H2,2H3;2-10H,1H3
InChIKeyIOCQPCUJVPPPET-UHFFFAOYSA-N
MW647.62 g/mol
LogP7.78
Rot. Bonds5

About 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole

1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole (PubChem CID 158756276) has the molecular formula C32H27BrN2O4S2 and a molecular weight of 647.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole
PubChem CID158756276
Molecular FormulaC32H27BrN2O4S2
Molecular Weight647.62 g/mol
Exact Mass646.06
IUPAC Name1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole
SMILESC=Cc1cccc2c1c(C)cn2S(=O)(=O)c1ccccc1.Cc1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-8-7-11-16-17(14)13(2)12-18(16)21(19,20)15-9-5-4-6-10-15;1-11-10-17(14-9-5-8-13(16)15(11)14)20(18,19)12-6-3-2-4-7-12/h3-12H,1H2,2H3;2-10H,1H3
InChIKeyIOCQPCUJVPPPET-UHFFFAOYSA-N
XLogP7.78
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 57.78
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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CID 10141477
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CID 11744377
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CID 24965330
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CID 24966378
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CID 24966381
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CID 24966734
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CID 24968180

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole (CID 158756276) is 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole is C=Cc1cccc2c1c(C)cn2S(=O)(=O)c1ccccc1.Cc1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole?
The InChIKey is IOCQPCUJVPPPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-8-7-11-16-17(14)13(2)12-18(16)21(19,20)15-9-5-4-6-10-15;1-11-10-17(14-9-5-8-13(16)15(11)14)20(18,19)12-6-3-2-4-7-12/h3-12H,1H2,2H3;2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole?
1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole has a molecular weight of 647.62 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole is sourced from PubChem (CID 158756276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).