4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine

C30H31FN4O5S — CID 67147549

IUPAC4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine
SMILESCOc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCOCC3)c2cc1OC
InChIInChI=1S/C30H31FN4O5S/c1-20-4-6-23(7-5-20)41(36,37)35-27(15-21-14-22(31)18-32-30(21)35)25-19-34(9-8-33-10-12-40-13-11-33)26-17-29(39-3)28(38-2)16-24(25)26/h4-7,14-19H,8-13H2,1-3H3
InChIKeyAKFRRJSLFWUTBE-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.69
Rot. Bonds8

About 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine

4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine (PubChem CID 67147549) has the molecular formula C30H31FN4O5S and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine
PubChem CID67147549
Molecular FormulaC30H31FN4O5S
Molecular Weight578.67 g/mol
Exact Mass578.20
IUPAC Name4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine
SMILESCOc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCOCC3)c2cc1OC
InChIInChI=1S/C30H31FN4O5S/c1-20-4-6-23(7-5-20)41(36,37)35-27(15-21-14-22(31)18-32-30(21)35)25-19-34(9-8-33-10-12-40-13-11-33)26-17-29(39-3)28(38-2)16-24(25)26/h4-7,14-19H,8-13H2,1-3H3
InChIKeyAKFRRJSLFWUTBE-UHFFFAOYSA-N
XLogP4.69
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine (CID 67147549) is 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine is COc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCOCC3)c2cc1OC.
What is the InChIKey of 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine?
The InChIKey is AKFRRJSLFWUTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5S/c1-20-4-6-23(7-5-20)41(36,37)35-27(15-21-14-22(31)18-32-30(21)35)25-19-34(9-8-33-10-12-40-13-11-33)26-17-29(39-3)28(38-2)16-24(25)26/h4-7,14-19H,8-13H2,1-3H3.
What are the key properties of 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine?
4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine has a molecular weight of 578.67 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxyindol-1-yl]ethyl]morpholine is sourced from PubChem (CID 67147549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).