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

C31H26N4O4S — CID 155521560

IUPACmethyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1
InChIInChI=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
InChIKeyXAPJUVLYEWFXSR-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.90
Rot. Bonds7

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 Namemethyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID155521560
Molecular FormulaC31H26N4O4S
Molecular Weight550.64 g/mol
Exact Mass550.17
IUPAC Namemethyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1
InChIInChI=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
InChIKeyXAPJUVLYEWFXSR-UHFFFAOYSA-N
XLogP5.90
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).