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

C34H33ClN6 — CID 22018667

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018667) has the molecular formula C34H33ClN6 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018667
• Molecular Formula: C34H33ClN6
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Clc1ccc2[nH]cc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)c2c1
• InChI: InChI=1S/C34H33ClN6/c35-27-14-15-29-28(17-27)26(20-38-29)19-36-18-23-10-12-24(13-11-23)21-41(22-33-39-30-7-1-2-8-31(30)40-33)32-9-3-5-25-6-4-16-37-34(25)32/h1-2,4,6-8,10-17,20,32,36,38H,3,5,9,18-19,21-22H2,(H,39,40)
• InChIKey: UNAJMHPLUHKKRP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 72.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018667) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-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-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Clc1ccc2[nH]cc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)c2c1.

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

The InChIKey is UNAJMHPLUHKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6/c35-27-14-15-29-28(17-27)26(20-38-29)19-36-18-23-10-12-24(13-11-23)21-41(22-33-39-30-7-1-2-8-31(30)40-33)32-9-3-5-25-6-4-16-37-34(25)32/h1-2,4,6-8,10-17,20,32,36,38H,3,5,9,18-19,21-22H2,(H,39,40).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 561.13 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).