4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)

C82H80BrClIN13O5V2-2 — CID 161355496

About 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium) (PubChem CID 161355496) has the molecular formula C82H80BrClIN13O5V2-2 and a molecular weight of 1671.78 g/mol. Its IUPAC name is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium).

Molecular Properties

• Compound Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)
• PubChem CID: 161355496
• Molecular Formula: C82H80BrClIN13O5V2-2
• Molecular Weight: 1671.78 g/mol
• Exact Mass: 1669.32
• IUPAC Name: 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)
• SMILES: C.C.CC(=O)Cc1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)Cc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)Cc1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1.[CH2-]I.[CH3-].[V].[V]
• InChI: InChI=1S/C25H26N4O2.C20H16ClN3O2.C18H15N3O.C15H10BrN3.CH2I.2CH4.CH3.2V/c1-17(30)12-20-13-22-25(27-15-20)24(23(31)16-28-10-4-3-5-11-28)18(2)29(22)21-8-6-19(14-26)7-9-21;1-12(25)7-15-8-17-20(23-11-15)19(18(26)9-21)13(2)24(17)16-5-3-14(10-22)4-6-16;1-12-7-17-18(9-15(11-20-17)8-13(2)22)21(12)16-5-3-14(10-19)4-6-16;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13;1-2;;;;;/h6-9,13,15H,3-5,10-12,16H2,1-2H3;3-6,8,11H,7,9H2,1-2H3;3-7,9,11H,8H2,1-2H3;2-7,9H,1H3;1H2;2*1H4;1H3;;/q;;;;-1;;;-1
• InChIKey: VLYBSEXYBDHZCG-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 255.03 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.78
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)?

The IUPAC name of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium) (CID 161355496) is 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium).

What is the SMILES notation for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)?

The canonical SMILES for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium) is C.C.CC(=O)Cc1cnc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)Cc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)Cc1cnc2cc(C)n(-c3ccc(C#N)cc3)c2c1.Cc1cc2ncc(Br)cc2n1-c1ccc(C#N)cc1.[CH2-]I.[CH3-].[V].[V].

What is the InChIKey of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)?

The InChIKey is VLYBSEXYBDHZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C20H16ClN3O2.C18H15N3O.C15H10BrN3.CH2I.2CH4.CH3.2V/c1-17(30)12-20-13-22-25(27-15-20)24(23(31)16-28-10-4-3-5-11-28)18(2)29(22)21-8-6-19(14-26)7-9-21;1-12(25)7-15-8-17-20(23-11-15)19(18(26)9-21)13(2)24(17)16-5-3-14(10-22)4-6-16;1-12-7-17-18(9-15(11-20-17)8-13(2)22)21(12)16-5-3-14(10-19)4-6-16;1-10-6-14-15(7-12(16)9-18-14)19(10)13-4-2-11(8-17)3-5-13;1-2;;;;;/h6-9,13,15H,3-5,10-12,16H2,1-2H3;3-6,8,11H,7,9H2,1-2H3;3-7,9,11H,8H2,1-2H3;2-7,9H,1H3;1H2;2*1H4;1H3;;/q;;;;-1;;;-1;;.

What are the key properties of 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium)?

4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium) has a molecular weight of 1671.78 g/mol, XLogP of 18.00, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2-methylpyrrolo[3,2-b]pyridin-1-yl)benzonitrile;carbanide;4-[3-(2-chloroacetyl)-2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;iodomethane;methane;4-[2-methyl-6-(2-oxopropyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[2-methyl-6-(2-oxopropyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;bis(vanadium) is sourced from PubChem (CID 161355496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).