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

C30H25FN4O3S2 — CID 67003746

IUPAC1-[5-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(F)cc34)cc3c(-c4cnc(C5(O)CCC5)s4)ccnc32)cc1
InChIInChI=1S/C30H25FN4O3S2/c1-18-4-7-20(8-5-18)40(37,38)35-26(24-17-34(2)25-9-6-19(31)14-22(24)25)15-23-21(10-13-32-28(23)35)27-16-33-29(39-27)30(36)11-3-12-30/h4-10,13-17,36H,3,11-12H2,1-2H3
InChIKeyYQCYBFCLNYHXRD-UHFFFAOYSA-N
MW572.69 g/mol
LogP6.37
Rot. Bonds5

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

1-[5-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003746) has the molecular formula C30H25FN4O3S2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[5-[2-(5-fluoro-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 Name1-[5-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67003746
Molecular FormulaC30H25FN4O3S2
Molecular Weight572.69 g/mol
Exact Mass572.14
IUPAC Name1-[5-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(F)cc34)cc3c(-c4cnc(C5(O)CCC5)s4)ccnc32)cc1
InChIInChI=1S/C30H25FN4O3S2/c1-18-4-7-20(8-5-18)40(37,38)35-26(24-17-34(2)25-9-6-19(31)14-22(24)25)15-23-21(10-13-32-28(23)35)27-16-33-29(39-27)30(36)11-3-12-30/h4-10,13-17,36H,3,11-12H2,1-2H3
InChIKeyYQCYBFCLNYHXRD-UHFFFAOYSA-N
XLogP6.37
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-fluoro-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-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003746) is 1-[5-[2-(5-fluoro-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-[2-(5-fluoro-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-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(F)cc34)cc3c(-c4cnc(C5(O)CCC5)s4)ccnc32)cc1.
What is the InChIKey of 1-[5-[2-(5-fluoro-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 YQCYBFCLNYHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3S2/c1-18-4-7-20(8-5-18)40(37,38)35-26(24-17-34(2)25-9-6-19(31)14-22(24)25)15-23-21(10-13-32-28(23)35)27-16-33-29(39-27)30(36)11-3-12-30/h4-10,13-17,36H,3,11-12H2,1-2H3.
What are the key properties of 1-[5-[2-(5-fluoro-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[2-(5-fluoro-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 572.69 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-fluoro-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 67003746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).