methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate

C32H35N5O5 — CID 142421021

About methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate

methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate (PubChem CID 142421021) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
• PubChem CID: 142421021
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(OC)cc3)c2c1
• InChI: InChI=1S/C32H35N5O5/c1-35-15-17-37(18-16-35)20-28(38)36(2)24-10-8-23(9-11-24)33-30(21-5-12-25(41-3)13-6-21)29-26-19-22(32(40)42-4)7-14-27(26)34-31(29)39/h5-14,19,34,39H,15-18,20H2,1-4H3/b33-30+
• InChIKey: RXWCUYZCGFKTPQ-KKYHWDRJSA-N
• XLogP: 4.05
• TPSA: 110.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate (CID 142421021) is methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(OC)cc3)c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The InChIKey is RXWCUYZCGFKTPQ-KKYHWDRJSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-35-15-17-37(18-16-35)20-28(38)36(2)24-10-8-23(9-11-24)33-30(21-5-12-25(41-3)13-6-21)29-26-19-22(32(40)42-4)7-14-27(26)34-31(29)39/h5-14,19,34,39H,15-18,20H2,1-4H3/b33-30+.

What are the key properties of methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 142421021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).