1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate

C35H40N6O4 — CID 135238022

About 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate

1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate (PubChem CID 135238022) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate
• PubChem CID: 135238022
• Molecular Formula: C35H40N6O4
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.31
• IUPAC Name: 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate
• SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C35H40N6O4/c1-22(2)13-32(37)35(43)45-23(3)41-21-31(25-10-7-9-24(14-25)19-36)30-17-27(20-38-34(30)41)26-15-28(18-29(16-26)44-6)39-33(42)11-8-12-40(4)5/h7-11,14-18,20-23,32H,12-13,37H2,1-6H3,(H,39,42)/b11-8+
• InChIKey: DELMLHQERVNFQO-DHZHZOJOSA-N
• XLogP: 5.74
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate (CID 135238022) is 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate is COc1cc(NC(=O)/C=C/CN(C)C)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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

The InChIKey is DELMLHQERVNFQO-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-22(2)13-32(37)35(43)45-23(3)41-21-31(25-10-7-9-24(14-25)19-36)30-17-27(20-38-34(30)41)26-15-28(18-29(16-26)44-6)39-33(42)11-8-12-40(4)5/h7-11,14-18,20-23,32H,12-13,37H2,1-6H3,(H,39,42)/b11-8+.

What are the key properties of 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate?

1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate has a molecular weight of 608.74 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).