tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate

C28H27N3O5S — CID 20784606

IUPACtert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H27N3O5S/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4/h6-16,30H,1-5H3
InChIKeySHXPNKLSDYOGBV-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate

tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 20784606) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID20784606
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H27N3O5S/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4/h6-16,30H,1-5H3
InChIKeySHXPNKLSDYOGBV-UHFFFAOYSA-N
XLogP5.69
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate (CID 20784606) is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate is COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is SHXPNKLSDYOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4/h6-16,30H,1-5H3.
What are the key properties of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate?
tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 20784606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).