Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate

C₃₁H₂₆N₄O₄S — CID 155521560

About Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate

Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 155521560) has the molecular formula C₃₁H₂₆N₄O₄S and a molecular weight of 550.64 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
• PubChem CID: 155521560
• Molecular Formula: C₃₁H₂₆N₄O₄S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.17
• IUPAC Name: methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1
• InChI: InChI=1S/C31H26N4O4S/c1-21-12-15-24(16-13-21)40(37,38)35-20-26(25-10-6-7-11-27(25)35)29-30(32-18-22-8-4-3-5-9-22)34-19-23(31(36)39-2)14-17-28(34)33-29/h3-17,19-20,32H,18H2,1-2H3
• InChIKey: XAPJUVLYEWFXSR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate?

The IUPAC name of Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate (CID 155521560) is methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate.

What is the SMILES notation for Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate?

The canonical SMILES for Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1.

What is the InChIKey of Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate?

The InChIKey is XAPJUVLYEWFXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c1-21-12-15-24(16-13-21)40(37,38)35-20-26(25-10-6-7-11-27(25)35)29-30(32-18-22-8-4-3-5-9-22)34-19-23(31(36)39-2)14-17-28(34)33-29/h3-17,19-20,32H,18H2,1-2H3.

What are the key properties of Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate?

Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 155521560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155521560 — identifiers, structure, computed properties (public domain)

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