6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one

C13H15BrFNO — CID 141394931

IUPAC6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one
SMILESCC1(C)C(=O)N(C2CC2)C2=CC(Br)=C(F)CC21
InChIInChI=1S/C13H15BrFNO/c1-13(2)8-5-10(15)9(14)6-11(8)16(12(13)17)7-3-4-7/h6-8H,3-5H2,1-2H3
InChIKeyPXQQHNIRIOHXRB-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.50
Rot. Bonds1

About 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one

6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one (PubChem CID 141394931) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one
PubChem CID141394931
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one
SMILESCC1(C)C(=O)N(C2CC2)C2=CC(Br)=C(F)CC21
InChIInChI=1S/C13H15BrFNO/c1-13(2)8-5-10(15)9(14)6-11(8)16(12(13)17)7-3-4-7/h6-8H,3-5H2,1-2H3
InChIKeyPXQQHNIRIOHXRB-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one?
The IUPAC name of 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one (CID 141394931) is 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one?
The canonical SMILES for 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one is CC1(C)C(=O)N(C2CC2)C2=CC(Br)=C(F)CC21.
What is the InChIKey of 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one?
The InChIKey is PXQQHNIRIOHXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-13(2)8-5-10(15)9(14)6-11(8)16(12(13)17)7-3-4-7/h6-8H,3-5H2,1-2H3.
What are the key properties of 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one?
6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one has a molecular weight of 300.17 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-cyclopropyl-5-fluoro-3,3-dimethyl-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141394931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).