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

C31H37N5O2 — CID 146411206

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

propan-2-yl 3-[4-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146411206) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is propan-2-yl 3-[4-ethyl-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-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146411206
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: propan-2-yl 3-[4-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC
• InChI: InChI=1S/C31H37N5O2/c1-6-21-7-8-23(18-27(21)32-4)28-26-17-24(31(37)38-20(2)3)19-33-30(26)34-29(28)22-9-11-25(12-10-22)36-15-13-35(5)14-16-36/h7-12,17-20,32H,6,13-16H2,1-5H3,(H,33,34)
• InChIKey: ZVIKRGZVMQZICW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.82
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-ethyl-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-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146411206) is propan-2-yl 3-[4-ethyl-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-ethyl-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-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC.

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

The InChIKey is ZVIKRGZVMQZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-6-21-7-8-23(18-27(21)32-4)28-26-17-24(31(37)38-20(2)3)19-33-30(26)34-29(28)22-9-11-25(12-10-22)36-15-13-35(5)14-16-36/h7-12,17-20,32H,6,13-16H2,1-5H3,(H,33,34).

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

propan-2-yl 3-[4-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 5.82, 7 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-ethyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146411206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).