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

C26H26FN5OS — CID 155808827

IUPAC4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C26H26FN5OS/c1-30-15-21(19-4-2-7-28-25(19)30)23-17-34-26(29-23)22-16-32(24-6-5-18(27)14-20(22)24)9-3-8-31-10-12-33-13-11-31/h2,4-7,14-17H,3,8-13H2,1H3
InChIKeyPQQMXOPSFWQZII-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.18
Rot. Bonds6

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

4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine (PubChem CID 155808827) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine
PubChem CID155808827
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C26H26FN5OS/c1-30-15-21(19-4-2-7-28-25(19)30)23-17-34-26(29-23)22-16-32(24-6-5-18(27)14-20(22)24)9-3-8-31-10-12-33-13-11-31/h2,4-7,14-17H,3,8-13H2,1H3
InChIKeyPQQMXOPSFWQZII-UHFFFAOYSA-N
XLogP5.18
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine (CID 155808827) is 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine is Cn1cc(-c2csc(-c3cn(CCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21.
What is the InChIKey of 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine?
The InChIKey is PQQMXOPSFWQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-30-15-21(19-4-2-7-28-25(19)30)23-17-34-26(29-23)22-16-32(24-6-5-18(27)14-20(22)24)9-3-8-31-10-12-33-13-11-31/h2,4-7,14-17H,3,8-13H2,1H3.
What are the key properties of 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine?
4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine has a molecular weight of 475.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine is sourced from PubChem (CID 155808827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).