1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

C63H64BrN11O6 — CID 167632193

About 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 167632193) has the molecular formula C63H64BrN11O6 and a molecular weight of 1151.18 g/mol. Its IUPAC name is 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 167632193
• Molecular Formula: C63H64BrN11O6
• Molecular Weight: 1151.18 g/mol
• Exact Mass: 1149.42
• IUPAC Name: 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
• SMILES: COc1ccc(-n2ccc3c(C#N)c(C(=O)N4CCCCC4)cnc32)cc1.COc1ccc(-n2ccc3c(C)c(C(=O)N4CCCCC4)cnc32)cc1.COc1ccc(Br)cc1.[C-]#[N+]c1c(C(=O)N2CCCCC2)cnc2[nH]ccc12
• InChI: InChI=1S/C21H20N4O2.C21H23N3O2.C14H14N4O.C7H7BrO/c1-27-16-7-5-15(6-8-16)25-12-9-17-18(13-22)19(14-23-20(17)25)21(26)24-10-3-2-4-11-24;1-15-18-10-13-24(16-6-8-17(26-2)9-7-16)20(18)22-14-19(15)21(25)23-11-4-3-5-12-23;1-15-12-10-5-6-16-13(10)17-9-11(12)14(19)18-7-3-2-4-8-18;1-9-7-4-2-6(8)3-5-7/h5-9,12,14H,2-4,10-11H2,1H3;6-10,13-14H,3-5,11-12H2,1-2H3;5-6,9H,2-4,7-8H2,(H,16,17);2-5H,1H3
• InChIKey: NYUSRWUVLBGQRJ-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 181.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.18
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?

The IUPAC name of 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 167632193) is 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.

What is the SMILES notation for 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?

The canonical SMILES for 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is COc1ccc(-n2ccc3c(C#N)c(C(=O)N4CCCCC4)cnc32)cc1.COc1ccc(-n2ccc3c(C)c(C(=O)N4CCCCC4)cnc32)cc1.COc1ccc(Br)cc1.[C-]#[N+]c1c(C(=O)N2CCCCC2)cnc2[nH]ccc12.

What is the InChIKey of 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?

The InChIKey is NYUSRWUVLBGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C21H23N3O2.C14H14N4O.C7H7BrO/c1-27-16-7-5-15(6-8-16)25-12-9-17-18(13-22)19(14-23-20(17)25)21(26)24-10-3-2-4-11-24;1-15-18-10-13-24(16-6-8-17(26-2)9-7-16)20(18)22-14-19(15)21(25)23-11-4-3-5-12-23;1-15-12-10-5-6-16-13(10)17-9-11(12)14(19)18-7-3-2-4-8-18;1-9-7-4-2-6(8)3-5-7/h5-9,12,14H,2-4,10-11H2,1H3;6-10,13-14H,3-5,11-12H2,1-2H3;5-6,9H,2-4,7-8H2,(H,16,17);2-5H,1H3.

What are the key properties of 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?

1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 1151.18 g/mol, XLogP of 12.70, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-methoxybenzene;(4-isocyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;1-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 167632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).