5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide

C44H53N5O5S3 — CID 118950063

About 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide (PubChem CID 118950063) has the molecular formula C44H53N5O5S3 and a molecular weight of 828.14 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
• PubChem CID: 118950063
• Molecular Formula: C44H53N5O5S3
• Molecular Weight: 828.14 g/mol
• Exact Mass: 827.32
• IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
• SMILES: CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
• InChI: InChI=1S/C22H27N3O3S2.C22H26N2O2S/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26;1-24-12-5-6-19(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/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26);2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t;19-/m.1/s1
• InChIKey: BFVWFLNTNUMGGO-VERLMJSHSA-N
• XLogP: 7.10
• TPSA: 136.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.14
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide?

The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide (CID 118950063) is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide.

What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide?

The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide is CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2.

What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide?

The InChIKey is BFVWFLNTNUMGGO-VERLMJSHSA-N. The full InChI is InChI=1S/C22H27N3O3S2.C22H26N2O2S/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26;1-24-12-5-6-19(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/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26);2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t;19-/m.1/s1.

What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide?

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide has a molecular weight of 828.14 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118950063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).