propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C35H42N6O3 — CID 146401328

About propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146401328) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146401328
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC(=O)C=CCN(C)C
• InChI: InChI=1S/C35H42N6O3/c1-23(2)44-35(43)27-20-29-32(26-10-9-24(3)30(21-26)37-31(42)8-7-15-39(4)5)33(38-34(29)36-22-27)25-11-13-28(14-12-25)41-18-16-40(6)17-19-41/h7-14,20-23H,15-19H2,1-6H3,(H,36,38)(H,37,42)
• InChIKey: UJRSZUPDVVYZTJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146401328) is propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC(=O)C=CCN(C)C.

What is the InChIKey of propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is UJRSZUPDVVYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-23(2)44-35(43)27-20-29-32(26-10-9-24(3)30(21-26)37-31(42)8-7-15-39(4)5)33(38-34(29)36-22-27)25-11-13-28(14-12-25)41-18-16-40(6)17-19-41/h7-14,20-23H,15-19H2,1-6H3,(H,36,38)(H,37,42).

What are the key properties of propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[4-(dimethylamino)but-2-enoylamino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146401328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).