4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C86H105ClN16O2 — CID 161212929

About 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 161212929) has the molecular formula C86H105ClN16O2 and a molecular weight of 1430.35 g/mol. Its IUPAC name is 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
• PubChem CID: 161212929
• Molecular Formula: C86H105ClN16O2
• Molecular Weight: 1430.35 g/mol
• Exact Mass: 1428.83
• IUPAC Name: 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
• SMILES: C.C.C.C.Cc1c(C(=O)CCl)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(CN3CCCC3)cc2[nH]1.Cc1cc2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C27H31N5O.C22H21ClN4O.C20H20N4.C13H17N3.4CH4/c1-20-26(25(33)19-31-11-3-2-4-12-31)27-24(32(20)23-9-7-21(16-28)8-10-23)15-22(17-29-27)18-30-13-5-6-14-30;1-15-21(20(28)11-23)22-19(27(15)18-6-4-16(12-24)5-7-18)10-17(13-25-22)14-26-8-2-3-9-26;1-15-10-19-20(24(15)18-6-4-16(12-21)5-7-18)11-17(13-22-19)14-23-8-2-3-9-23;1-10-6-12-13(15-10)7-11(8-14-12)9-16-4-2-3-5-16;;;;/h7-10,15,17H,2-6,11-14,18-19H2,1H3;4-7,10,13H,2-3,8-9,11,14H2,1H3;4-7,10-11,13H,2-3,8-9,14H2,1H3;6-8,15H,2-5,9H2,1H3;4*1H4
• InChIKey: UWMCKNKEKNAFBZ-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 203.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.35
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The IUPAC name of 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 161212929) is 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The canonical SMILES for 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is C.C.C.C.Cc1c(C(=O)CCl)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.Cc1cc2ncc(CN3CCCC3)cc2[nH]1.Cc1cc2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

The InChIKey is UWMCKNKEKNAFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C22H21ClN4O.C20H20N4.C13H17N3.4CH4/c1-20-26(25(33)19-31-11-3-2-4-12-31)27-24(32(20)23-9-7-21(16-28)8-10-23)15-22(17-29-27)18-30-13-5-6-14-30;1-15-21(20(28)11-23)22-19(27(15)18-6-4-16(12-24)5-7-18)10-17(13-25-22)14-26-8-2-3-9-26;1-15-10-19-20(24(15)18-6-4-16(12-21)5-7-18)11-17(13-22-19)14-23-8-2-3-9-23;1-10-6-12-13(15-10)7-11(8-14-12)9-16-4-2-3-5-16;;;;/h7-10,15,17H,2-6,11-14,18-19H2,1H3;4-7,10,13H,2-3,8-9,11,14H2,1H3;4-7,10-11,13H,2-3,8-9,14H2,1H3;6-8,15H,2-5,9H2,1H3;4*1H4.

What are the key properties of 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?

4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 1430.35 g/mol, XLogP of 17.51, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-chloroacetyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;methane;4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile;2-methyl-6-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine;4-[2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 161212929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).