methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C30H32N6O4 — CID 70866057

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

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866057) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 70866057
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C30H32N6O4/c1-19-4-9-23(32-28(37)21-7-5-20(6-8-21)18-36-12-10-35(2)11-13-36)16-25(19)29(38)33-24-14-22-15-26(30(39)40-3)34-27(22)31-17-24/h4-9,14-17H,10-13,18H2,1-3H3,(H,31,34)(H,32,37)(H,33,38)
• InChIKey: PDFXGSFJBYPVSI-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866057) is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1.

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

The InChIKey is PDFXGSFJBYPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-19-4-9-23(32-28(37)21-7-5-20(6-8-21)18-36-12-10-35(2)11-13-36)16-25(19)29(38)33-24-14-22-15-26(30(39)40-3)34-27(22)31-17-24/h4-9,14-17H,10-13,18H2,1-3H3,(H,31,34)(H,32,37)(H,33,38).

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

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).