2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C27H26FN3O4S — CID 67147595

IUPAC2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCF)c2cc1OC
InChIInChI=1S/C27H26FN3O4S/c1-18-7-9-20(10-8-18)36(32,33)31-24(14-19-6-4-12-29-27(19)31)22-17-30(13-5-11-28)23-16-26(35-3)25(34-2)15-21(22)23/h4,6-10,12,14-17H,5,11,13H2,1-3H3
InChIKeyVJJJIPJNZMVWDE-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.58
Rot. Bonds8

About 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67147595) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID67147595
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCF)c2cc1OC
InChIInChI=1S/C27H26FN3O4S/c1-18-7-9-20(10-8-18)36(32,33)31-24(14-19-6-4-12-29-27(19)31)22-17-30(13-5-11-28)23-16-26(35-3)25(34-2)15-21(22)23/h4,6-10,12,14-17H,5,11,13H2,1-3H3
InChIKeyVJJJIPJNZMVWDE-UHFFFAOYSA-N
XLogP5.58
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 67147595) is 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCF)c2cc1OC.
What is the InChIKey of 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is VJJJIPJNZMVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-18-7-9-20(10-8-18)36(32,33)31-24(14-19-6-4-12-29-27(19)31)22-17-30(13-5-11-28)23-16-26(35-3)25(34-2)15-21(22)23/h4,6-10,12,14-17H,5,11,13H2,1-3H3.
What are the key properties of 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 507.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoropropyl)-5,6-dimethoxyindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67147595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).