N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide

C54H46Br2N8O2 — CID 161116274

About N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide (PubChem CID 161116274) has the molecular formula C54H46Br2N8O2 and a molecular weight of 998.82 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide
• PubChem CID: 161116274
• Molecular Formula: C54H46Br2N8O2
• Molecular Weight: 998.82 g/mol
• Exact Mass: 996.21
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide
• SMILES: CN(C)Cc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1.NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1
• InChI: InChI=1S/C28H25BrN4O.C26H21BrN4O/c1-33(2)17-19-9-7-18(8-10-19)15-31-28(34)23-14-27(32-26-6-4-3-5-21(23)26)24-16-30-25-12-11-20(29)13-22(24)25;27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h3-14,16,30H,15,17H2,1-2H3,(H,31,34);1-12,15,29H,13-14,28H2,(H,30,32)
• InChIKey: UKIYSCITSMRBIZ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 144.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.82
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide (CID 161116274) is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide is CN(C)Cc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1.NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide?

The InChIKey is UKIYSCITSMRBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O.C26H21BrN4O/c1-33(2)17-19-9-7-18(8-10-19)15-31-28(34)23-14-27(32-26-6-4-3-5-21(23)26)24-16-30-25-12-11-20(29)13-22(24)25;27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h3-14,16,30H,15,17H2,1-2H3,(H,31,34);1-12,15,29H,13-14,28H2,(H,30,32).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 998.82 g/mol, XLogP of 11.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 161116274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).