4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine

C25H24FN5OS — CID 155807114

IUPAC4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C25H24FN5OS/c1-29-14-20(18-3-2-6-27-24(18)29)22-16-33-25(28-22)21-15-31(8-7-30-9-11-32-12-10-30)23-5-4-17(26)13-19(21)23/h2-6,13-16H,7-12H2,1H3
InChIKeyYIISCJMAQKBCLR-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.79
Rot. Bonds5

About 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine

4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine (PubChem CID 155807114) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine
PubChem CID155807114
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C25H24FN5OS/c1-29-14-20(18-3-2-6-27-24(18)29)22-16-33-25(28-22)21-15-31(8-7-30-9-11-32-12-10-30)23-5-4-17(26)13-19(21)23/h2-6,13-16H,7-12H2,1H3
InChIKeyYIISCJMAQKBCLR-UHFFFAOYSA-N
XLogP4.79
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine (CID 155807114) is 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine is Cn1cc(-c2csc(-c3cn(CCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21.
What is the InChIKey of 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine?
The InChIKey is YIISCJMAQKBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-29-14-20(18-3-2-6-27-24(18)29)22-16-33-25(28-22)21-15-31(8-7-30-9-11-32-12-10-30)23-5-4-17(26)13-19(21)23/h2-6,13-16H,7-12H2,1H3.
What are the key properties of 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine?
4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine has a molecular weight of 461.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine is sourced from PubChem (CID 155807114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).