methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate

C26H25N3O3S — CID 137046512

About methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate

methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate (PubChem CID 137046512) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate
• PubChem CID: 137046512
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCC4)c3)c3ccsc3)c2c1
• InChI: InChI=1S/C26H25N3O3S/c1-32-26(31)18-7-8-22-21(14-18)23(25(30)28-22)24(19-9-12-33-16-19)27-20-6-4-5-17(13-20)15-29-10-2-3-11-29/h4-9,12-14,16,28,30H,2-3,10-11,15H2,1H3/b27-24+
• InChIKey: AXFQPNJDOCGHLZ-SOYKGTTHSA-N
• XLogP: 5.49
• TPSA: 77.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate (CID 137046512) is methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCC4)c3)c3ccsc3)c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate?

The InChIKey is AXFQPNJDOCGHLZ-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-26(31)18-7-8-22-21(14-18)23(25(30)28-22)24(19-9-12-33-16-19)27-20-6-4-5-17(13-20)15-29-10-2-3-11-29/h4-9,12-14,16,28,30H,2-3,10-11,15H2,1H3/b27-24+.

What are the key properties of methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate?

methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[3-(pyrrolidin-1-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 137046512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).