2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide

C31H34N4O2 — CID 18409670

About 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide

2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 18409670) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
• PubChem CID: 18409670
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
• SMILES: CC(NC(=O)C(C)(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H34N4O2/c1-21(22-13-15-25(16-14-22)35(3)4)34-30(36)31(2,18-24-19-32-28-11-7-6-10-27(24)28)33-20-26-17-23-9-5-8-12-29(23)37-26/h5-17,19,21,32-33H,18,20H2,1-4H3,(H,34,36)
• InChIKey: HPSMGVFRDDCZHU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 73.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide?

The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 18409670) is 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide?

The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide is CC(NC(=O)C(C)(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccc(N(C)C)cc1.

What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide?

The InChIKey is HPSMGVFRDDCZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21(22-13-15-25(16-14-22)35(3)4)34-30(36)31(2,18-24-19-32-28-11-7-6-10-27(24)28)33-20-26-17-23-9-5-8-12-29(23)37-26/h5-17,19,21,32-33H,18,20H2,1-4H3,(H,34,36).

What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide?

2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 494.64 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 18409670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).