3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide

C40H46N6O2 — CID 149231854

About 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide

3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide (PubChem CID 149231854) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide.

Molecular Properties

• Compound Name: 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide
• PubChem CID: 149231854
• Molecular Formula: C40H46N6O2
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.37
• IUPAC Name: 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide
• SMILES: CCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C40H46N6O2/c1-3-20-45(21-4-2)34-13-10-31(11-14-34)40-44-37-24-32(12-16-38(37)46(40)22-18-28-5-7-29(27-47)8-6-28)36(25-39(41)48)43-26-30-9-15-35-33(23-30)17-19-42-35/h5-17,19,23-24,36,42-43,47H,3-4,18,20-22,25-27H2,1-2H3,(H2,41,48)
• InChIKey: XKLKSTGGQJKCQY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 112.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
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 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide?

The IUPAC name of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide (CID 149231854) is 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide.

What is the SMILES notation for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide?

The canonical SMILES for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.

What is the InChIKey of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide?

The InChIKey is XKLKSTGGQJKCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O2/c1-3-20-45(21-4-2)34-13-10-31(11-14-34)40-44-37-24-32(12-16-38(37)46(40)22-18-28-5-7-29(27-47)8-6-28)36(25-39(41)48)43-26-30-9-15-35-33(23-30)17-19-42-35/h5-17,19,23-24,36,42-43,47H,3-4,18,20-22,25-27H2,1-2H3,(H2,41,48).

What are the key properties of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide?

3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide has a molecular weight of 642.85 g/mol, XLogP of 7.25, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indol-5-ylmethylamino)propanamide is sourced from PubChem (CID 149231854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).