N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide

C28H31BrN4O — CID 18729805

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide (PubChem CID 18729805) has the molecular formula C28H31BrN4O and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide
• PubChem CID: 18729805
• Molecular Formula: C28H31BrN4O
• Molecular Weight: 519.49 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide
• SMILES: Cc1cc2nc(-c3c[nH]c4ccc(Br)cc34)cc(C(=O)NCC3CCCC(CN)C3)c2cc1C
• InChI: InChI=1S/C28H31BrN4O/c1-16-8-21-23(28(34)32-14-19-5-3-4-18(10-19)13-30)12-27(33-26(21)9-17(16)2)24-15-31-25-7-6-20(29)11-22(24)25/h6-9,11-12,15,18-19,31H,3-5,10,13-14,30H2,1-2H3,(H,32,34)
• InChIKey: BZNIXLCREVPNHB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide?

The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide (CID 18729805) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide.

What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide?

The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide is Cc1cc2nc(-c3c[nH]c4ccc(Br)cc34)cc(C(=O)NCC3CCCC(CN)C3)c2cc1C.

What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide?

The InChIKey is BZNIXLCREVPNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O/c1-16-8-21-23(28(34)32-14-19-5-3-4-18(10-19)13-30)12-27(33-26(21)9-17(16)2)24-15-31-25-7-6-20(29)11-22(24)25/h6-9,11-12,15,18-19,31H,3-5,10,13-14,30H2,1-2H3,(H,32,34).

What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide?

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 18729805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).