4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane

C111H110Br3N19O10 — CID 159097155

About 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane

4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane (PubChem CID 159097155) has the molecular formula C111H110Br3N19O10 and a molecular weight of 2109.94 g/mol. Its IUPAC name is 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane.

Molecular Properties

• Compound Name: 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane
• PubChem CID: 159097155
• Molecular Formula: C111H110Br3N19O10
• Molecular Weight: 2109.94 g/mol
• Exact Mass: 2105.62
• IUPAC Name: 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane
• SMILES: C.C.C.C.C.CC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(Br)cnc12.CC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(C#CCOC(=O)N(C)C)cnc12.Cc1c(C(=O)CBr)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C28H29N5O3.C23H19BrN4O3.C23H20N4O3.C17H12BrN3O.C15H10BrN3.5CH4/c1-20-26(25(34)19-32-13-5-4-6-14-32)27-24(33(20)23-11-9-21(17-29)10-12-23)16-22(18-30-27)8-7-15-36-28(35)31(2)3;1-15-21(20(29)12-24)22-19(28(15)18-8-6-16(13-25)7-9-18)11-17(14-26-22)5-4-10-31-23(30)27(2)3;1-15-21(16(2)28)22-20(27(15)19-9-7-17(13-24)8-10-19)12-18(14-25-22)6-5-11-30-23(29)26(3)4;1-10-16(11(2)22)17-15(7-13(18)9-20-17)21(10)14-5-3-12(8-19)4-6-14;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13;;;;;/h9-12,16,18H,4-6,13-15,19H2,1-3H3;6-9,11,14H,10,12H2,1-3H3;7-10,12,14H,11H2,1-4H3;3-7,9H,1-2H3;2-7,9H,1H3;5*1H4
• InChIKey: KCUSPOHRTJRBFX-UHFFFAOYSA-N
• XLogP: 22.53
• TPSA: 368.19 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.94
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane?

The IUPAC name of 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane (CID 159097155) is 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane.

What is the SMILES notation for 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane?

The canonical SMILES for 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane is C.C.C.C.C.CC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(Br)cnc12.CC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(C#CCOC(=O)N(C)C)cnc12.Cc1c(C(=O)CBr)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane?

The InChIKey is KCUSPOHRTJRBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.C23H19BrN4O3.C23H20N4O3.C17H12BrN3O.C15H10BrN3.5CH4/c1-20-26(25(34)19-32-13-5-4-6-14-32)27-24(33(20)23-11-9-21(17-29)10-12-23)16-22(18-30-27)8-7-15-36-28(35)31(2)3;1-15-21(20(29)12-24)22-19(28(15)18-8-6-16(13-25)7-9-18)11-17(14-26-22)5-4-10-31-23(30)27(2)3;1-15-21(16(2)28)22-20(27(15)19-9-7-17(13-24)8-10-19)12-18(14-25-22)6-5-11-30-23(29)26(3)4;1-10-16(11(2)22)17-15(7-13(18)9-20-17)21(10)14-5-3-12(8-19)4-6-14;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13;;;;;/h9-12,16,18H,4-6,13-15,19H2,1-3H3;6-9,11,14H,10,12H2,1-3H3;7-10,12,14H,11H2,1-4H3;3-7,9H,1-2H3;2-7,9H,1H3;5*1H4.

What are the key properties of 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane?

4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane has a molecular weight of 2109.94 g/mol, XLogP of 22.53, 15 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-acetyl-6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[3-acetyl-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;3-[3-(2-bromoacetyl)-1-(4-cyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate;methane is sourced from PubChem (CID 159097155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).