1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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

C91H89Br2ClFN15O4 — CID 167572545

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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 (PubChem CID 167572545) has the molecular formula C91H89Br2ClFN15O4 and a molecular weight of 1671.07 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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
• PubChem CID: 167572545
• Molecular Formula: C91H89Br2ClFN15O4
• Molecular Weight: 1671.07 g/mol
• Exact Mass: 1667.53
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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
• SMILES: Cc1c(C(=O)CN2CCCCC2)c2ccc(CN(C)C)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC=CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC=CCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(F)C3)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C25H30ClN3O.C23H23FN4O.C22H19BrN4O.C21H17BrN4O/c1-18-25(24(30)17-28-13-5-4-6-14-28)22-12-7-19(16-27(2)3)15-23(22)29(18)21-10-8-20(26)9-11-21;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;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18;1-14-20(19(27)13-25-9-3-4-10-25)21-18(11-15(22)12-24-21)26(14)17-7-5-16(23-2)6-8-17/h7-12,15H,4-6,13-14,16-17H2,1-3H3;6-9,11-12,17H,4-5,10,13-14H2,1-2H3;3-4,6-9,12-13H,5,10-11,14H2,1H3;3-8,11-12H,9-10,13H2,1H3
• InChIKey: GCCWAFUJAZELGS-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 155.95 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.07
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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 (CID 167572545) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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 is Cc1c(C(=O)CN2CCCCC2)c2ccc(CN(C)C)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC=CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC=CCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(F)C3)c3ncc(C)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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?

The InChIKey is GCCWAFUJAZELGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O.C23H23FN4O.C22H19BrN4O.C21H17BrN4O/c1-18-25(24(30)17-28-13-5-4-6-14-28)22-12-7-19(16-27(2)3)15-23(22)29(18)21-10-8-20(26)9-11-21;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;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18;1-14-20(19(27)13-25-9-3-4-10-25)21-18(11-15(22)12-24-21)26(14)17-7-5-16(23-2)6-8-17/h7-12,15H,4-6,13-14,16-17H2,1-3H3;6-9,11-12,17H,4-5,10,13-14H2,1-2H3;3-4,6-9,12-13H,5,10-11,14H2,1H3;3-8,11-12H,9-10,13H2,1H3.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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 has a molecular weight of 1671.07 g/mol, XLogP of 19.93, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-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 is sourced from PubChem (CID 167572545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).