1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one

C105H116N16O6 — CID 158915047

About 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one

1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one (PubChem CID 158915047) has the molecular formula C105H116N16O6 and a molecular weight of 1698.19 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one.

Molecular Properties

• Compound Name: 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one
• PubChem CID: 158915047
• Molecular Formula: C105H116N16O6
• Molecular Weight: 1698.19 g/mol
• Exact Mass: 1696.93
• IUPAC Name: 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(/C=C/C(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C29H34N4O2.C29H32N4O2.C24H26N4O.C23H24N4O/c2*1-4-5-9-25(34)15-10-22-18-26-29(31-19-22)28(27(35)20-32-16-7-6-8-17-32)21(2)33(26)24-13-11-23(30-3)12-14-24;1-16-13-21-24(26-14-16)23(22(29)15-27-12-6-5-7-17(27)2)18(3)28(21)20-10-8-19(25-4)9-11-20;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h11-14,18-19H,4-10,15-17,20H2,1-2H3;10-15,18-19H,4-9,16-17,20H2,1-2H3;8-11,13-14,17H,5-7,12,15H2,1-3H3;7-10,13-14H,4-6,11-12,15H2,1-2H3/b;15-10+;;/t;;17-;/m..1./s1
• InChIKey: JHCXSFLEJJSWRX-ODCVIDAZSA-N
• XLogP: 22.68
• TPSA: 204.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.19
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one?

The IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one (CID 158915047) is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one.

What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one?

The canonical SMILES for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(/C=C/C(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(C)cc32)cc1.

What is the InChIKey of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one?

The InChIKey is JHCXSFLEJJSWRX-ODCVIDAZSA-N. The full InChI is InChI=1S/C29H34N4O2.C29H32N4O2.C24H26N4O.C23H24N4O/c2*1-4-5-9-25(34)15-10-22-18-26-29(31-19-22)28(27(35)20-32-16-7-6-8-17-32)21(2)33(26)24-13-11-23(30-3)12-14-24;1-16-13-21-24(26-14-16)23(22(29)15-27-12-6-5-7-17(27)2)18(3)28(21)20-10-8-19(25-4)9-11-20;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h11-14,18-19H,4-10,15-17,20H2,1-2H3;10-15,18-19H,4-9,16-17,20H2,1-2H3;8-11,13-14,17H,5-7,12,15H2,1-3H3;7-10,13-14H,4-6,11-12,15H2,1-2H3/b;15-10+;;/t;;17-;/m..1./s1.

What are the key properties of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one?

1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one has a molecular weight of 1698.19 g/mol, XLogP of 22.68, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;(E)-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hept-1-en-3-one is sourced from PubChem (CID 158915047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).