2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide

C37H41N3O — CID 142203719

About 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 142203719) has the molecular formula C37H41N3O and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide
• PubChem CID: 142203719
• Molecular Formula: C37H41N3O
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.32
• IUPAC Name: 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide
• SMILES: Cc1cccc(-c2[nH]c3c(ccc4ccccc43)c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1
• InChI: InChI=1S/C37H41N3O/c1-25(2)37(41)38-31-13-7-11-29(24-31)27-18-21-40(22-19-27)20-8-15-33-34-17-16-28-10-4-5-14-32(28)36(34)39-35(33)30-12-6-9-26(3)23-30/h4-7,9-14,16-17,23-25,27,39H,8,15,18-22H2,1-3H3,(H,38,41)
• InChIKey: XJXNSGFPGPXEIE-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide (CID 142203719) is 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide is Cc1cccc(-c2[nH]c3c(ccc4ccccc43)c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1.

What is the InChIKey of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?

The InChIKey is XJXNSGFPGPXEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O/c1-25(2)37(41)38-31-13-7-11-29(24-31)27-18-21-40(22-19-27)20-8-15-33-34-17-16-28-10-4-5-14-32(28)36(34)39-35(33)30-12-6-9-26(3)23-30/h4-7,9-14,16-17,23-25,27,39H,8,15,18-22H2,1-3H3,(H,38,41).

What are the key properties of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?

2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 543.76 g/mol, XLogP of 8.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 142203719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).