4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one

C41H47N5O2 — CID 161284812

About 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one

4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one (PubChem CID 161284812) has the molecular formula C41H47N5O2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one
• PubChem CID: 161284812
• Molecular Formula: C41H47N5O2
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.37
• IUPAC Name: 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one
• SMILES: CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C41H47N5O2/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3
• InChIKey: FWMQOBNYUYTBCT-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 86.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one?

The IUPAC name of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one (CID 161284812) is 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one.

What is the SMILES notation for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one?

The canonical SMILES for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.

What is the InChIKey of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one?

The InChIKey is FWMQOBNYUYTBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O2/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3.

What are the key properties of 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one?

4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one has a molecular weight of 641.86 g/mol, XLogP of 8.36, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one is sourced from PubChem (CID 161284812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).