1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C31H29FN4O4S2 — CID 141316776

About 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 141316776) has the molecular formula C31H29FN4O4S2 and a molecular weight of 604.73 g/mol. Its IUPAC name is 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 141316776
• Molecular Formula: C31H29FN4O4S2
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.16
• IUPAC Name: 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: COc1ccc2c(c1)c(C1C=CC(F)=CC1(C)S(=O)(=O)n1ccc3c(-c4cnc(C5(O)CCC5)s4)ccnc31)cn2C
• InChI: InChI=1S/C31H29FN4O4S2/c1-30(16-19(32)5-7-25(30)24-18-35(2)26-8-6-20(40-3)15-23(24)26)42(38,39)36-14-10-22-21(9-13-33-28(22)36)27-17-34-29(41-27)31(37)11-4-12-31/h5-10,13-18,25,37H,4,11-12H2,1-3H3
• InChIKey: POYWMSRHBXRVOC-UHFFFAOYSA-N
• XLogP: 6.18
• 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	604.73
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 141316776) is 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is COc1ccc2c(c1)c(C1C=CC(F)=CC1(C)S(=O)(=O)n1ccc3c(-c4cnc(C5(O)CCC5)s4)ccnc31)cn2C.

What is the InChIKey of 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is POYWMSRHBXRVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S2/c1-30(16-19(32)5-7-25(30)24-18-35(2)26-8-6-20(40-3)15-23(24)26)42(38,39)36-14-10-22-21(9-13-33-28(22)36)27-17-34-29(41-27)31(37)11-4-12-31/h5-10,13-18,25,37H,4,11-12H2,1-3H3.

What are the key properties of 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 604.73 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[3-fluoro-6-(5-methoxy-1-methylindol-3-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 141316776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).