N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide

C31H38Cl2N4O3S — CID 44534323

About N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide

N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide (PubChem CID 44534323) has the molecular formula C31H38Cl2N4O3S and a molecular weight of 617.64 g/mol. Its IUPAC name is N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide
• PubChem CID: 44534323
• Molecular Formula: C31H38Cl2N4O3S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide
• SMILES: Cc1[nH]c2ccc(NS(C)(=O)=O)cc2c1C1CCN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C31H38Cl2N4O3S/c1-21-31(26-20-25(35-41(2,39)40)5-7-29(26)34-21)24-12-15-36(16-13-24)14-9-22-10-17-37(18-11-22)30(38)8-4-23-3-6-27(32)28(33)19-23/h3-8,19-20,22,24,34-35H,9-18H2,1-2H3/b8-4+
• InChIKey: SCKGQHQROMKHKT-XBXARRHUSA-N
• XLogP: 6.68
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide (CID 44534323) is N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide is Cc1[nH]c2ccc(NS(C)(=O)=O)cc2c1C1CCN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.

What is the InChIKey of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide?

The InChIKey is SCKGQHQROMKHKT-XBXARRHUSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3S/c1-21-31(26-20-25(35-41(2,39)40)5-7-29(26)34-21)24-12-15-36(16-13-24)14-9-22-10-17-37(18-11-22)30(38)8-4-23-3-6-27(32)28(33)19-23/h3-8,19-20,22,24,34-35H,9-18H2,1-2H3/b8-4+.

What are the key properties of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide?

N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide has a molecular weight of 617.64 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 44534323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).