4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane

C30H33FN2O6S — CID 159173347

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane
SMILESC1CCOC1.COc1ccc(F)cc1-c1ccnc2c1cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25FN2O5S.C4H8O/c1-17-3-6-19(7-4-17)35(31,32)29-24(26(30)10-13-34-14-11-26)16-22-20(9-12-28-25(22)29)21-15-18(27)5-8-23(21)33-2;1-2-4-5-3-1/h3-9,12,15-16,30H,10-11,13-14H2,1-2H3;1-4H2
InChIKeyKLYVHWFTLONPDV-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.19
Rot. Bonds5

About 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane

4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane (PubChem CID 159173347) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane
PubChem CID159173347
Molecular FormulaC30H33FN2O6S
Molecular Weight568.67 g/mol
Exact Mass568.20
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane
SMILESC1CCOC1.COc1ccc(F)cc1-c1ccnc2c1cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25FN2O5S.C4H8O/c1-17-3-6-19(7-4-17)35(31,32)29-24(26(30)10-13-34-14-11-26)16-22-20(9-12-28-25(22)29)21-15-18(27)5-8-23(21)33-2;1-2-4-5-3-1/h3-9,12,15-16,30H,10-11,13-14H2,1-2H3;1-4H2
InChIKeyKLYVHWFTLONPDV-UHFFFAOYSA-N
XLogP5.19
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane 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 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane (CID 159173347) is 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane is C1CCOC1.COc1ccc(F)cc1-c1ccnc2c1cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane?
The InChIKey is KLYVHWFTLONPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S.C4H8O/c1-17-3-6-19(7-4-17)35(31,32)29-24(26(30)10-13-34-14-11-26)16-22-20(9-12-28-25(22)29)21-15-18(27)5-8-23(21)33-2;1-2-4-5-3-1/h3-9,12,15-16,30H,10-11,13-14H2,1-2H3;1-4H2.
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane?
4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane has a molecular weight of 568.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane is sourced from PubChem (CID 159173347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).