8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate

C61H55BrN10O9 — CID 164972051

About 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate

8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate (PubChem CID 164972051) has the molecular formula C61H55BrN10O9 and a molecular weight of 1152.08 g/mol. Its IUPAC name is 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate.

Molecular Properties

• Compound Name: 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate
• PubChem CID: 164972051
• Molecular Formula: C61H55BrN10O9
• Molecular Weight: 1152.08 g/mol
• Exact Mass: 1150.33
• IUPAC Name: 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate
• SMILES: CNC(=O)c1ccc2c(c1)c1cnn(Cc3cccc(OC)c3)c(=O)c1n2C.COC(=O)c1ccc2c(c1)c1cnn(Cc3cccc(OC)c3)c(=O)c1n2C.COc1cccc(Cn2ncc3c4cc(Br)ccc4n(C)c3c2=O)c1
• InChI: InChI=1S/C21H20N4O3.C21H19N3O4.C19H16BrN3O2/c1-22-20(26)14-7-8-18-16(10-14)17-11-23-25(21(27)19(17)24(18)2)12-13-5-4-6-15(9-13)28-3;1-23-18-8-7-14(21(26)28-3)10-16(18)17-11-22-24(20(25)19(17)23)12-13-5-4-6-15(9-13)27-2;1-22-17-7-6-13(20)9-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-14(8-12)25-2/h4-11H,12H2,1-3H3,(H,22,26);4-11H,12H2,1-3H3;3-10H,11H2,1-2H3
• InChIKey: DGKIXKFWYINXKJ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 202.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.08
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate?

The IUPAC name of 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate (CID 164972051) is 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate.

What is the SMILES notation for 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate?

The canonical SMILES for 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate is CNC(=O)c1ccc2c(c1)c1cnn(Cc3cccc(OC)c3)c(=O)c1n2C.COC(=O)c1ccc2c(c1)c1cnn(Cc3cccc(OC)c3)c(=O)c1n2C.COc1cccc(Cn2ncc3c4cc(Br)ccc4n(C)c3c2=O)c1.

What is the InChIKey of 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate?

The InChIKey is DGKIXKFWYINXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C21H19N3O4.C19H16BrN3O2/c1-22-20(26)14-7-8-18-16(10-14)17-11-23-25(21(27)19(17)24(18)2)12-13-5-4-6-15(9-13)28-3;1-23-18-8-7-14(21(26)28-3)10-16(18)17-11-22-24(20(25)19(17)23)12-13-5-4-6-15(9-13)27-2;1-22-17-7-6-13(20)9-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-14(8-12)25-2/h4-11H,12H2,1-3H3,(H,22,26);4-11H,12H2,1-3H3;3-10H,11H2,1-2H3.

What are the key properties of 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate?

8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate has a molecular weight of 1152.08 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one;3-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-8-carboxamide;methyl 3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-8-carboxylate is sourced from PubChem (CID 164972051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).