6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole

C37H27Br3N6 — CID 158917289

About 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole

6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 158917289) has the molecular formula C37H27Br3N6 and a molecular weight of 795.38 g/mol. Its IUPAC name is 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole
• PubChem CID: 158917289
• Molecular Formula: C37H27Br3N6
• Molecular Weight: 795.38 g/mol
• Exact Mass: 791.98
• IUPAC Name: 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole
• SMILES: Cc1nccc2c1[nH]c1ccc(Br)cc12.Cc1nccc2c3cc(Br)ccc3n(Cn3c4ccc(Br)cc4c4ccnc(C)c43)c12
• InChI: InChI=1S/C25H18Br2N4.C12H9BrN2/c1-14-24-18(7-9-28-14)20-11-16(26)3-5-22(20)30(24)13-31-23-6-4-17(27)12-21(23)19-8-10-29-15(2)25(19)31;1-7-12-9(4-5-14-7)10-6-8(13)2-3-11(10)15-12/h3-12H,13H2,1-2H3;2-6,15H,1H3
• InChIKey: JHJRAJKJWLCZEZ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.38
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole?

The IUPAC name of 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole (CID 158917289) is 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole?

The canonical SMILES for 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1ccc(Br)cc12.Cc1nccc2c3cc(Br)ccc3n(Cn3c4ccc(Br)cc4c4ccnc(C)c43)c12.

What is the InChIKey of 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole?

The InChIKey is JHJRAJKJWLCZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2N4.C12H9BrN2/c1-14-24-18(7-9-28-14)20-11-16(26)3-5-22(20)30(24)13-31-23-6-4-17(27)12-21(23)19-8-10-29-15(2)25(19)31;1-7-12-9(4-5-14-7)10-6-8(13)2-3-11(10)15-12/h3-12H,13H2,1-2H3;2-6,15H,1H3.

What are the key properties of 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole?

6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 795.38 g/mol, XLogP of 11.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-9-[(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)methyl]-1-methylpyrido[3,4-b]indole;6-bromo-1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 158917289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).