N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C59H55N9O9S — CID 159952900

About N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 159952900) has the molecular formula C59H55N9O9S and a molecular weight of 1066.21 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 159952900
• Molecular Formula: C59H55N9O9S
• Molecular Weight: 1066.21 g/mol
• Exact Mass: 1065.38
• IUPAC Name: N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)N4CCOCC4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N=C=O)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H26N4O5S.C28H29N5O4/c1-20-9-12-23(13-10-20)41(38,39)35-18-27(24-7-5-6-8-29(24)40-4)25-16-22(17-32-30(25)35)21-11-14-28(33-19-36)26(15-21)31(37)34(2)3;1-32(2)27(34)22-14-18(8-9-24(22)31-28(35)33-10-12-37-13-11-33)19-15-21-23(17-30-26(21)29-16-19)20-6-4-5-7-25(20)36-3/h5-18H,1-4H3;4-9,14-17H,10-13H2,1-3H3,(H,29,30)(H,31,35)
• InChIKey: OCIMQUYXKOKEGG-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 210.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.21
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 159952900) is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)N4CCOCC4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N=C=O)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is OCIMQUYXKOKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S.C28H29N5O4/c1-20-9-12-23(13-10-20)41(38,39)35-18-27(24-7-5-6-8-29(24)40-4)25-16-22(17-32-30(25)35)21-11-14-28(33-19-36)26(15-21)31(37)34(2)3;1-32(2)27(34)22-14-18(8-9-24(22)31-28(35)33-10-12-37-13-11-33)19-15-21-23(17-30-26(21)29-16-19)20-6-4-5-7-25(20)36-3/h5-18H,1-4H3;4-9,14-17H,10-13H2,1-3H3,(H,29,30)(H,31,35).

What are the key properties of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 1066.21 g/mol, XLogP of 10.06, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide;2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 159952900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).