5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide

C30H43BrN2O4S — CID 67170911

About 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide (PubChem CID 67170911) has the molecular formula C30H43BrN2O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
• PubChem CID: 67170911
• Molecular Formula: C30H43BrN2O4S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 606.21
• IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
• SMILES: Br.CCCC(CCC)C(=O)O.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
• InChI: InChI=1S/C22H26N2O2S.C8H16O2.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-3-5-7(6-4-2)8(9)10;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;7H,3-6H2,1-2H3,(H,9,10);1H/t19-;;/m1../s1
• InChIKey: CHDFNHMYLHLFSI-JQDLGSOUSA-N
• XLogP: 6.69
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide?

The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide (CID 67170911) is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide.

What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide?

The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide is Br.CCCC(CCC)C(=O)O.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.

What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide?

The InChIKey is CHDFNHMYLHLFSI-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H26N2O2S.C8H16O2.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-3-5-7(6-4-2)8(9)10;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;7H,3-6H2,1-2H3,(H,9,10);1H/t19-;;/m1../s1.

What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide?

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide has a molecular weight of 607.66 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide is sourced from PubChem (CID 67170911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).