propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C30H35N5O2 — CID 146411094

About propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146411094) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146411094
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C
• InChI: InChI=1S/C30H35N5O2/c1-19(2)37-30(36)23-16-25-27(22-7-6-20(3)26(17-22)31-4)28(33-29(25)32-18-23)21-8-10-24(11-9-21)35-14-12-34(5)13-15-35/h6-11,16-19,31H,12-15H2,1-5H3,(H,32,33)
• InChIKey: HQFLCJKILJFKDW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146411094) is propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-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-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.

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

The InChIKey is HQFLCJKILJFKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-19(2)37-30(36)23-16-25-27(22-7-6-20(3)26(17-22)31-4)28(33-29(25)32-18-23)21-8-10-24(11-9-21)35-14-12-34(5)13-15-35/h6-11,16-19,31H,12-15H2,1-5H3,(H,32,33).

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

propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).