1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C95H98ClFN18O5 — CID 163620632

About 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 163620632) has the molecular formula C95H98ClFN18O5 and a molecular weight of 1626.40 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 163620632
• Molecular Formula: C95H98ClFN18O5
• Molecular Weight: 1626.40 g/mol
• Exact Mass: 1624.76
• IUPAC Name: 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(F)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(-n4ccnn4)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(C)=O)cc32)cc1
• InChI: InChI=1S/C27H30N4O2.C24H23N7O.C23H23FN4O.C21H22ClN3O/c1-18(32)8-9-21-16-24-27(29-19(21)2)26(25(33)17-30-14-6-5-7-15-30)20(3)31(24)23-12-10-22(28-4)11-13-23;1-17-23(21(32)16-29-13-4-3-5-14-29)24-20(10-11-22(27-24)30-15-12-26-28-30)31(17)19-8-6-18(25-2)7-9-19;1-15-11-20-23(26-12-15)22(21(29)14-27-10-4-5-17(24)13-27)16(2)28(20)19-8-6-18(25-3)7-9-19;1-15-20(19(26)14-24-12-3-2-4-13-24)21-18(6-5-11-23-21)25(15)17-9-7-16(22)8-10-17/h10-13,16H,5-9,14-15,17H2,1-3H3;6-12,15H,3-5,13-14,16H2,1H3;6-9,11-12,17H,4-5,10,13-14H2,1-2H3;5-11H,2-4,12-14H2,1H3
• InChIKey: HNUDNAANMWLFQS-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 213.38 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.40
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 163620632) is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(F)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(-n4ccnn4)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(C)=O)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is HNUDNAANMWLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.C24H23N7O.C23H23FN4O.C21H22ClN3O/c1-18(32)8-9-21-16-24-27(29-19(21)2)26(25(33)17-30-14-6-5-7-15-30)20(3)31(24)23-12-10-22(28-4)11-13-23;1-17-23(21(32)16-29-13-4-3-5-14-29)24-20(10-11-22(27-24)30-15-12-26-28-30)31(17)19-8-6-18(25-2)7-9-19;1-15-11-20-23(26-12-15)22(21(29)14-27-10-4-5-17(24)13-27)16(2)28(20)19-8-6-18(25-3)7-9-19;1-15-20(19(26)14-24-12-3-2-4-13-24)21-18(6-5-11-23-21)25(15)17-9-7-16(22)8-10-17/h10-13,16H,5-9,14-15,17H2,1-3H3;6-12,15H,3-5,13-14,16H2,1H3;6-9,11-12,17H,4-5,10,13-14H2,1-2H3;5-11H,2-4,12-14H2,1H3.

What are the key properties of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1626.40 g/mol, XLogP of 18.98, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;4-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 163620632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).