7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate

C100H104ClF3N16O7 — CID 167626967

About 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate

7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate (PubChem CID 167626967) has the molecular formula C100H104ClF3N16O7 and a molecular weight of 1734.48 g/mol. Its IUPAC name is 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate.

Molecular Properties

• Compound Name: 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate
• PubChem CID: 167626967
• Molecular Formula: C100H104ClF3N16O7
• Molecular Weight: 1734.48 g/mol
• Exact Mass: 1732.79
• IUPAC Name: 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)F)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCN=[N+]=[N-])cc32)cc1
• InChI: InChI=1S/C29H33N7O2.C24H25ClN2O3.C24H25N3O.C23H21F3N4O/c1-21-28(27(38)20-35-16-6-3-7-17-35)29-26(36(21)24-12-10-23(31-2)11-13-24)18-22(19-32-29)9-14-25(37)8-4-5-15-33-34-30;1-16-23(22(28)15-26-12-4-3-5-13-26)20-11-6-17(24(29)30-2)14-21(20)27(16)19-9-7-18(25)8-10-19;1-17-7-12-21-22(15-17)27(20-10-8-19(25-3)9-11-20)18(2)24(21)23(28)16-26-13-5-4-6-14-26;1-15-21(20(31)14-29-10-4-3-5-11-29)22-19(12-16(13-28-22)23(24,25)26)30(15)18-8-6-17(27-2)7-9-18/h10-13,18-19H,3-9,14-17,20H2,1H3;6-11,14H,3-5,12-13,15H2,1-2H3;7-12,15H,4-6,13-14,16H2,1-2H3;6-9,12-13H,3-5,10-11,14H2,1H3
• InChIKey: NFYZLRSEADPKTQ-UHFFFAOYSA-N
• XLogP: 22.62
• TPSA: 231.95 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.48
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate?

The IUPAC name of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate (CID 167626967) is 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate.

What is the SMILES notation for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate?

The canonical SMILES for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate is COC(=O)c1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)F)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCN=[N+]=[N-])cc32)cc1.

What is the InChIKey of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate?

The InChIKey is NFYZLRSEADPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2.C24H25ClN2O3.C24H25N3O.C23H21F3N4O/c1-21-28(27(38)20-35-16-6-3-7-17-35)29-26(36(21)24-12-10-23(31-2)11-13-24)18-22(19-32-29)9-14-25(37)8-4-5-15-33-34-30;1-16-23(22(28)15-26-12-4-3-5-13-26)20-11-6-17(24(29)30-2)14-21(20)27(16)19-9-7-18(25)8-10-19;1-17-7-12-21-22(15-17)27(20-10-8-19(25-3)9-11-20)18(2)24(21)23(28)16-26-13-5-4-6-14-26;1-15-21(20(31)14-29-10-4-3-5-11-29)22-19(12-16(13-28-22)23(24,25)26)30(15)18-8-6-17(27-2)7-9-18/h10-13,18-19H,3-9,14-17,20H2,1H3;6-11,14H,3-5,12-13,15H2,1-2H3;7-12,15H,4-6,13-14,16H2,1-2H3;6-9,12-13H,3-5,10-11,14H2,1H3.

What are the key properties of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate?

7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate has a molecular weight of 1734.48 g/mol, XLogP of 22.62, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;methyl 1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indole-6-carboxylate is sourced from PubChem (CID 167626967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).