5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one

C19H13BrF3N3O — CID 122654477

IUPAC5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-n3c(C4CC4)c(Br)c4ccc(C(F)(F)F)nc43)ccc2N1
InChIInChI=1S/C19H13BrF3N3O/c20-16-12-4-6-14(19(21,22)23)25-18(12)26(17(16)9-1-2-9)11-3-5-13-10(7-11)8-15(27)24-13/h3-7,9H,1-2,8H2,(H,24,27)
InChIKeyVFBOUCIVGWCNIW-UHFFFAOYSA-N
MW436.23 g/mol
LogP5.18
Rot. Bonds2

About 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one

5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one (PubChem CID 122654477) has the molecular formula C19H13BrF3N3O and a molecular weight of 436.23 g/mol. Its IUPAC name is 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one
PubChem CID122654477
Molecular FormulaC19H13BrF3N3O
Molecular Weight436.23 g/mol
Exact Mass435.02
IUPAC Name5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-n3c(C4CC4)c(Br)c4ccc(C(F)(F)F)nc43)ccc2N1
InChIInChI=1S/C19H13BrF3N3O/c20-16-12-4-6-14(19(21,22)23)25-18(12)26(17(16)9-1-2-9)11-3-5-13-10(7-11)8-15(27)24-13/h3-7,9H,1-2,8H2,(H,24,27)
InChIKeyVFBOUCIVGWCNIW-UHFFFAOYSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.23
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one (CID 122654477) is 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one is O=C1Cc2cc(-n3c(C4CC4)c(Br)c4ccc(C(F)(F)F)nc43)ccc2N1.
What is the InChIKey of 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one?
The InChIKey is VFBOUCIVGWCNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O/c20-16-12-4-6-14(19(21,22)23)25-18(12)26(17(16)9-1-2-9)11-3-5-13-10(7-11)8-15(27)24-13/h3-7,9H,1-2,8H2,(H,24,27).
What are the key properties of 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one?
5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one has a molecular weight of 436.23 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-cyclopropyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 122654477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).