N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C40H45N3O — CID 22048713

About N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048713) has the molecular formula C40H45N3O and a molecular weight of 583.82 g/mol. Its IUPAC name is N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22048713
• Molecular Formula: C40H45N3O
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.36
• IUPAC Name: N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCCCc3c(-c4ccccc4)n(-c4ccccc4)c4ccccc34)CC2)c1
• InChI: InChI=1S/C40H45N3O/c1-30(2)40(44)41-34-18-14-17-33(29-34)31-24-27-42(28-25-31)26-13-5-10-22-37-36-21-11-12-23-38(36)43(35-19-8-4-9-20-35)39(37)32-15-6-3-7-16-32/h3-4,6-9,11-12,14-21,23,29-31H,5,10,13,22,24-28H2,1-2H3,(H,41,44)
• InChIKey: NWGQEIVHWWPQOO-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048713) is N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCCc3c(-c4ccccc4)n(-c4ccccc4)c4ccccc34)CC2)c1.

What is the InChIKey of N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is NWGQEIVHWWPQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O/c1-30(2)40(44)41-34-18-14-17-33(29-34)31-24-27-42(28-25-31)26-13-5-10-22-37-36-21-11-12-23-38(36)43(35-19-8-4-9-20-35)39(37)32-15-6-3-7-16-32/h3-4,6-9,11-12,14-21,23,29-31H,5,10,13,22,24-28H2,1-2H3,(H,41,44).

What are the key properties of N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 583.82 g/mol, XLogP of 9.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).