1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline

C61H57N8O4+ — CID 158026762

About 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline

1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline (PubChem CID 158026762) has the molecular formula C61H57N8O4+ and a molecular weight of 966.18 g/mol. Its IUPAC name is 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline.

Molecular Properties

• Compound Name: 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline
• PubChem CID: 158026762
• Molecular Formula: C61H57N8O4+
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.45
• IUPAC Name: 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline
• SMILES: COc1ccccc1CC(=O)Cc1ccc(-c2cn(C)c3cnccc23)cc1.COc1ccccc1N=C=O.Cc1ccc(-c2cn(C)c3cnccc23)cc1.Cn1cc(-c2ccc(N)cc2)c2cc[nH+]cc21
• InChI: InChI=1S/C24H22N2O2.C15H14N2.C14H13N3.C8H7NO2/c1-26-16-22(21-11-12-25-15-23(21)26)18-9-7-17(8-10-18)13-20(27)14-19-5-3-4-6-24(19)28-2;1-11-3-5-12(6-4-11)14-10-17(2)15-9-16-8-7-13(14)15;1-17-9-13(10-2-4-11(15)5-3-10)12-6-7-16-8-14(12)17;1-11-8-5-3-2-4-7(8)9-6-10/h3-12,15-16H,13-14H2,1-2H3;3-10H,1-2H3;2-9H,15H2,1H3;2-5H,1H3/p+1
• InChIKey: FGRRNYMWNXWDQK-UHFFFAOYSA-O
• XLogP: 12.06
• TPSA: 145.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline?

The IUPAC name of 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline (CID 158026762) is 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline.

What is the SMILES notation for 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline?

The canonical SMILES for 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline is COc1ccccc1CC(=O)Cc1ccc(-c2cn(C)c3cnccc23)cc1.COc1ccccc1N=C=O.Cc1ccc(-c2cn(C)c3cnccc23)cc1.Cn1cc(-c2ccc(N)cc2)c2cc[nH+]cc21.

What is the InChIKey of 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline?

The InChIKey is FGRRNYMWNXWDQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O2.C15H14N2.C14H13N3.C8H7NO2/c1-26-16-22(21-11-12-25-15-23(21)26)18-9-7-17(8-10-18)13-20(27)14-19-5-3-4-6-24(19)28-2;1-11-3-5-12(6-4-11)14-10-17(2)15-9-16-8-7-13(14)15;1-17-9-13(10-2-4-11(15)5-3-10)12-6-7-16-8-14(12)17;1-11-8-5-3-2-4-7(8)9-6-10/h3-12,15-16H,13-14H2,1-2H3;3-10H,1-2H3;2-9H,15H2,1H3;2-5H,1H3/p+1.

What are the key properties of 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline?

1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline has a molecular weight of 966.18 g/mol, XLogP of 12.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-isocyanato-2-methoxybenzene;1-(2-methoxyphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]propan-2-one;1-methyl-3-(4-methylphenyl)pyrrolo[2,3-c]pyridine;4-(1-methylpyrrolo[2,3-c]pyridin-6-ium-3-yl)aniline is sourced from PubChem (CID 158026762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).