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

C68H47Br5ClN5O13S4 — CID 158772235

About 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

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 (PubChem CID 158772235) has the molecular formula C68H47Br5ClN5O13S4 and a molecular weight of 1705.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158772235
• Molecular Formula: C68H47Br5ClN5O13S4
• Molecular Weight: 1705.39 g/mol
• Exact Mass: 1698.77
• IUPAC Name: 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
• SMILES: Brc1cccc2[nH]ccc12.COC(=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
• InChI: InChI=1S/C16H12BrNO4S.C15H9BrClNO3S.C15H10BrNO4S.C14H10BrNO2S.C8H6BrN/c1-22-16(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/h2-10H,1H3;1-9H;1-9H,(H,18,19);1-10H;1-5,10H
• InChIKey: IQABZUFIWPEXJJ-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 252.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.39
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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;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;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate (CID 158772235) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1cccc2[nH]ccc12.COC(=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;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate?

The InChIKey is IQABZUFIWPEXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S.C15H9BrClNO3S.C15H10BrNO4S.C14H10BrNO2S.C8H6BrN/c1-22-16(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/h2-10H,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;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;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate has a molecular weight of 1705.39 g/mol, XLogP of 17.36, 11 rotatable bonds, 2 hydrogen bond donors, and 16 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;4-bromo-1H-indole;methyl 1-(benzenesulfonyl)-4-bromoindole-2-carboxylate is sourced from PubChem (CID 158772235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).