1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine

C21H24N2O5S — CID 135393220

IUPAC1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)n2cc(C3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-20(2)21(3,4)28-19(27-20)17-13-23(18-16(17)7-6-12-22-18)29(24,25)15-10-8-14(26-5)9-11-15/h6-13,19H,1-5H3
InChIKeyTVLJSEULAYYDGV-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine

1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 135393220) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID135393220
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)n2cc(C3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-20(2)21(3,4)28-19(27-20)17-13-23(18-16(17)7-6-12-22-18)29(24,25)15-10-8-14(26-5)9-11-15/h6-13,19H,1-5H3
InChIKeyTVLJSEULAYYDGV-UHFFFAOYSA-N
XLogP3.88
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine 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 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine (CID 135393220) is 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccc(S(=O)(=O)n2cc(C3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is TVLJSEULAYYDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-20(2)21(3,4)28-19(27-20)17-13-23(18-16(17)7-6-12-22-18)29(24,25)15-10-8-14(26-5)9-11-15/h6-13,19H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 416.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135393220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).