N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C36H38IN3O — CID 22049094

About N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049094) has the molecular formula C36H38IN3O and a molecular weight of 655.62 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22049094
• Molecular Formula: C36H38IN3O
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4cccc(I)c4)[nH]c4c3ccc3ccccc34)CC2)c1
• InChI: InChI=1S/C36H38IN3O/c1-24(2)36(41)38-30-12-6-9-27(23-30)25-17-20-40(21-18-25)19-7-14-32-33-16-15-26-8-3-4-13-31(26)35(33)39-34(32)28-10-5-11-29(37)22-28/h3-6,8-13,15-16,22-25,39H,7,14,17-21H2,1-2H3,(H,38,41)
• InChIKey: WKYAZFSFNFLUKA-UHFFFAOYSA-N
• XLogP: 9.00
• 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	655.62
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049094) is N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4cccc(I)c4)[nH]c4c3ccc3ccccc34)CC2)c1.

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

The InChIKey is WKYAZFSFNFLUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38IN3O/c1-24(2)36(41)38-30-12-6-9-27(23-30)25-17-20-40(21-18-25)19-7-14-32-33-16-15-26-8-3-4-13-31(26)35(33)39-34(32)28-10-5-11-29(37)22-28/h3-6,8-13,15-16,22-25,39H,7,14,17-21H2,1-2H3,(H,38,41).

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

N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 655.62 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[2-(3-iodophenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).