phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C30H32N5O7P — CID 137497929

About phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 137497929) has the molecular formula C30H32N5O7P and a molecular weight of 605.59 g/mol. Its IUPAC name is phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 137497929
• Molecular Formula: C30H32N5O7P
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.20
• IUPAC Name: phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)OP(=O)(O)O)ccc34)cc2)CC1
• InChI: InChI=1S/C30H32N5O7P/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)32-29(27)37)30(38)42-43(39,40)41/h3-13,18,32,37H,14-17,19H2,1-2H3,(H2,39,40,41)/b31-28+
• InChIKey: VPPODLSOINMSCA-CCFHIKDMSA-N
• XLogP: 3.50
• TPSA: 159.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 137497929) is phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)OP(=O)(O)O)ccc34)cc2)CC1.

What is the InChIKey of phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is VPPODLSOINMSCA-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H32N5O7P/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)32-29(27)37)30(38)42-43(39,40)41/h3-13,18,32,37H,14-17,19H2,1-2H3,(H2,39,40,41)/b31-28+.

What are the key properties of phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 605.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 137497929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).