2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid

C29H32N6O3 — CID 150318327

About 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid

2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid (PubChem CID 150318327) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid
• PubChem CID: 150318327
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid
• SMILES: CN1CCN(CCN(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ncc34)cc2)CC1
• InChI: InChI=1S/C29H32N6O3/c1-33-12-15-35(16-13-33)17-14-34(2)22-10-8-21(9-11-22)31-27(20-6-4-3-5-7-20)26-23-19-30-25(29(37)38)18-24(23)32-28(26)36/h3-11,18-19,32,36H,12-17H2,1-2H3,(H,37,38)/b31-27+
• InChIKey: AOYSPGHGOPADCJ-TVKQRKNISA-N
• XLogP: 3.82
• TPSA: 108.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid?

The IUPAC name of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid (CID 150318327) is 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid?

The canonical SMILES for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid is CN1CCN(CCN(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ncc34)cc2)CC1.

What is the InChIKey of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid?

The InChIKey is AOYSPGHGOPADCJ-TVKQRKNISA-N. The full InChI is InChI=1S/C29H32N6O3/c1-33-12-15-35(16-13-33)17-14-34(2)22-10-8-21(9-11-22)31-27(20-6-4-3-5-7-20)26-23-19-30-25(29(37)38)18-24(23)32-28(26)36/h3-11,18-19,32,36H,12-17H2,1-2H3,(H,37,38)/b31-27+.

What are the key properties of 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid?

2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 150318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).