1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate

C85H58Br6ClN7O16S5 — CID 158080812

IUPAC1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate
SMILESBrc1cccc2[nH]ccc12.COC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(Cl)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C17H11BrN2O3S.C16H12BrNO4S.C15H9BrClNO3S.C15H10BrNO4S.C14H10BrNO2S.C8H6BrN/c18-14-7-4-8-15-13(14)11-16(17(21)9-10-19)20(15)24(22,23)12-5-2-1-3-6-12;1-22-16(19)15-10-12-13(17)8-5-9-14(12)18(15)23(20,21)11-6-3-2-4-7-11;16-12-7-4-8-13-11(12)9-14(15(17)19)18(13)22(20,21)10-5-2-1-3-6-10;16-12-7-4-8-13-11(12)9-14(15(18)19)17(13)22(20,21)10-5-2-1-3-6-10;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11H,9H2;2-10H,1H3;1-9H;1-9H,(H,18,19);1-10H;1-5,10H
InChIKeyFMXWBSQVAXZDGQ-UHFFFAOYSA-N
MW2108.64 g/mol
LogP21.09
Rot. Bonds15

About 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate

1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate (PubChem CID 158080812) has the molecular formula C85H58Br6ClN7O16S5 and a molecular weight of 2108.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate
PubChem CID158080812
Molecular FormulaC85H58Br6ClN7O16S5
Molecular Weight2108.64 g/mol
Exact Mass2100.73
IUPAC Name1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate
SMILESBrc1cccc2[nH]ccc12.COC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(Cl)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C17H11BrN2O3S.C16H12BrNO4S.C15H9BrClNO3S.C15H10BrNO4S.C14H10BrNO2S.C8H6BrN/c18-14-7-4-8-15-13(14)11-16(17(21)9-10-19)20(15)24(22,23)12-5-2-1-3-6-12;1-22-16(19)15-10-12-13(17)8-5-9-14(12)18(15)23(20,21)11-6-3-2-4-7-11;16-12-7-4-8-13-11(12)9-14(15(17)19)18(13)22(20,21)10-5-2-1-3-6-10;16-12-7-4-8-13-11(12)9-14(15(18)19)17(13)22(20,21)10-5-2-1-3-6-10;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11H,9H2;2-10H,1H3;1-9H;1-9H,(H,18,19);1-10H;1-5,10H
InChIKeyFMXWBSQVAXZDGQ-UHFFFAOYSA-N
XLogP21.09
TPSA332.67 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002108.64
LogP ≤ 521.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate with MolForge

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Related Compounds

potassium;5-bromo-2-[(4-isocyanophenyl)methyl]-1-(4-methylphenyl)sulfonylindole;5-bromo-1-(4-methylphenyl)sulfonylindole;[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-(4-isocyanophenyl)methanol;ethanol;2-[(4-formamidophenyl)methyl]-1H-indole-5-carboxylic acid;4-isocyanobenzaldehyde;methyl 2-[(4-isocyanophenyl)methyl]-1-(4-methylphenyl)sulfonylindole-5-carboxylate;hydroxide
CID 157509233
1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate
CID 158772235
3-bromo-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;iodomethane;4-methylbenzenesulfonyl chloride;methyl 3-bromo-1H-indole-5-carboxylate;methyl 3-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate;molecular bromine
CID 160447130
sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide
CID 161102615

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate?
The IUPAC name of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate (CID 158080812) is 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate is Brc1cccc2[nH]ccc12.COC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(Cl)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=C(O)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate?
The InChIKey is FMXWBSQVAXZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S.C16H12BrNO4S.C15H9BrClNO3S.C15H10BrNO4S.C14H10BrNO2S.C8H6BrN/c18-14-7-4-8-15-13(14)11-16(17(21)9-10-19)20(15)24(22,23)12-5-2-1-3-6-12;1-22-16(19)15-10-12-13(17)8-5-9-14(12)18(15)23(20,21)11-6-3-2-4-7-11;16-12-7-4-8-13-11(12)9-14(15(17)19)18(13)22(20,21)10-5-2-1-3-6-10;16-12-7-4-8-13-11(12)9-14(15(18)19)17(13)22(20,21)10-5-2-1-3-6-10;15-13-7-4-8-14-12(13)9-10-16(14)19(17,18)11-5-2-1-3-6-11;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11H,9H2;2-10H,1H3;1-9H;1-9H,(H,18,19);1-10H;1-5,10H.
What are the key properties of 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate?
1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate has a molecular weight of 2108.64 g/mol, XLogP of 21.09, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-bromoindole-2-carbonyl chloride;1-(benzenesulfonyl)-4-bromoindole-2-carboxylic acid;3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]-3-oxopropanenitrile;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate is sourced from PubChem (CID 158080812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).