3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine

C37H41N5S2 — CID 158725445

About 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine

3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine (PubChem CID 158725445) has the molecular formula C37H41N5S2 and a molecular weight of 619.90 g/mol. Its IUPAC name is 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine
• PubChem CID: 158725445
• Molecular Formula: C37H41N5S2
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.28
• IUPAC Name: 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCSc1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(SCCCN(C)C)cc6)[nH]c5c4)ccc3C2)cc1
• InChI: InChI=1S/C37H41N5S2/c1-41(2)19-5-21-43-31-14-9-26(10-15-31)34-25-30-8-7-28(23-35(30)38-34)29-13-18-33-36(24-29)40-37(39-33)27-11-16-32(17-12-27)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22,25H2,1-4H3,(H,39,40)
• InChIKey: IKLCONDYCIIVCG-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 47.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine (CID 158725445) is 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine is CN(C)CCCSc1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(SCCCN(C)C)cc6)[nH]c5c4)ccc3C2)cc1.

What is the InChIKey of 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine?

The InChIKey is IKLCONDYCIIVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5S2/c1-41(2)19-5-21-43-31-14-9-26(10-15-31)34-25-30-8-7-28(23-35(30)38-34)29-13-18-33-36(24-29)40-37(39-33)27-11-16-32(17-12-27)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22,25H2,1-4H3,(H,39,40).

What are the key properties of 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine?

3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine has a molecular weight of 619.90 g/mol, XLogP of 8.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 158725445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).