N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide

C31H38Cl2N4O3S — CID 44534369

About N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide

N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide (PubChem CID 44534369) has the molecular formula C31H38Cl2N4O3S and a molecular weight of 617.64 g/mol. Its IUPAC name is N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide
• PubChem CID: 44534369
• Molecular Formula: C31H38Cl2N4O3S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide
• SMILES: Cc1[nH]c2c(C)cc(NS(C)(=O)=O)cc2c1C1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C31H38Cl2N4O3S/c1-20-16-25(35-41(3,39)40)18-26-30(21(2)34-31(20)26)24-10-12-36(13-11-24)19-23-8-14-37(15-9-23)29(38)7-5-22-4-6-27(32)28(33)17-22/h4-7,16-18,23-24,34-35H,8-15,19H2,1-3H3/b7-5+
• InChIKey: SHFLQCQOKMHDHV-FNORWQNLSA-N
• XLogP: 6.59
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	6.59
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-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide (CID 44534369) is N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide is Cc1[nH]c2c(C)cc(NS(C)(=O)=O)cc2c1C1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.

What is the InChIKey of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide?

The InChIKey is SHFLQCQOKMHDHV-FNORWQNLSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3S/c1-20-16-25(35-41(3,39)40)18-26-30(21(2)34-31(20)26)24-10-12-36(13-11-24)19-23-8-14-37(15-9-23)29(38)7-5-22-4-6-27(32)28(33)17-22/h4-7,16-18,23-24,34-35H,8-15,19H2,1-3H3/b7-5+.

What are the key properties of N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide?

N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide has a molecular weight of 617.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 44534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).