1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C31H27FN4O4S2 — CID 67003530

About 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003530) has the molecular formula C31H27FN4O4S2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67003530
• Molecular Formula: C31H27FN4O4S2
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.15
• IUPAC Name: 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: COc1ccc2c(c1)c(-c1cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
• InChI: InChI=1S/C31H27FN4O4S2/c1-18-5-8-20(9-6-18)42(38,39)36-26(23-17-35(2)25-10-7-19(40-3)13-21(23)25)14-22-28(24(32)15-33-29(22)36)27-16-34-30(41-27)31(37)11-4-12-31/h5-10,13-17,37H,4,11-12H2,1-3H3
• InChIKey: KTMVFFBXJJGKFG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003530) is 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is COc1ccc2c(c1)c(-c1cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C.

What is the InChIKey of 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is KTMVFFBXJJGKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S2/c1-18-5-8-20(9-6-18)42(38,39)36-26(23-17-35(2)25-10-7-19(40-3)13-21(23)25)14-22-28(24(32)15-33-29(22)36)27-16-34-30(41-27)31(37)11-4-12-31/h5-10,13-17,37H,4,11-12H2,1-3H3.

What are the key properties of 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 602.71 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-fluoro-2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).