N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C41H40N6O2S — CID 23544329

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 23544329) has the molecular formula C41H40N6O2S and a molecular weight of 680.88 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 23544329
• Molecular Formula: C41H40N6O2S
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.29
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C41H40N6O2S/c1-29-15-21-34(22-16-29)50(48,49)47-27-33(35-10-2-5-13-38(35)47)25-42-24-30-17-19-31(20-18-30)26-46(28-40-44-36-11-3-4-12-37(36)45-40)39-14-6-8-32-9-7-23-43-41(32)39/h2-5,7,9-13,15-23,27,39,42H,6,8,14,24-26,28H2,1H3,(H,44,45)
• InChIKey: OJJXQECRARZURV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 23544329) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1ccc(S(=O)(=O)n2cc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)c3ccccc32)cc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is OJJXQECRARZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O2S/c1-29-15-21-34(22-16-29)50(48,49)47-27-33(35-10-2-5-13-38(35)47)25-42-24-30-17-19-31(20-18-30)26-46(28-40-44-36-11-3-4-12-37(36)45-40)39-14-6-8-32-9-7-23-43-41(32)39/h2-5,7,9-13,15-23,27,39,42H,6,8,14,24-26,28H2,1H3,(H,44,45).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 680.88 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[1-(4-methylphenyl)sulfonylindol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 23544329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).