1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate

C33H35N5O4 — CID 135237966

About 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate

1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate (PubChem CID 135237966) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate
• PubChem CID: 135237966
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate
• SMILES: C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C33H35N5O4/c1-7-31(39)37(5)26-13-24(14-27(16-26)41-6)25-15-28-29(23-10-8-9-22(12-23)17-34)19-38(32(28)36-18-25)21(4)42-33(40)30(35)11-20(2)3/h7-10,12-16,18-21,30H,1,11,35H2,2-6H3
• InChIKey: SSNRKCFOTWUAEW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 123.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate (CID 135237966) is 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate is C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OC(=O)C(N)CC(C)C)c1.

What is the InChIKey of 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The InChIKey is SSNRKCFOTWUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-7-31(39)37(5)26-13-24(14-27(16-26)41-6)25-15-28-29(23-10-8-9-22(12-23)17-34)19-38(32(28)36-18-25)21(4)42-33(40)30(35)11-20(2)3/h7-10,12-16,18-21,30H,1,11,35H2,2-6H3.

What are the key properties of 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate has a molecular weight of 565.67 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135237966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).