1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone

C21H18F2N2O — CID 66871558

IUPAC1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N2O/c1-12(26)25-11-21(8-9-21)18-14-4-2-3-5-17(14)24-19(18)20(25)15-10-13(22)6-7-16(15)23/h2-7,10,20,24H,8-9,11H2,1H3
InChIKeyPYAUMWJFRJNWRY-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.43
Rot. Bonds1

About 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone

1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (PubChem CID 66871558) has the molecular formula C21H18F2N2O and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
PubChem CID66871558
Molecular FormulaC21H18F2N2O
Molecular Weight352.38 g/mol
Exact Mass352.14
IUPAC Name1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N2O/c1-12(26)25-11-21(8-9-21)18-14-4-2-3-5-17(14)24-19(18)20(25)15-10-13(22)6-7-16(15)23/h2-7,10,20,24H,8-9,11H2,1H3
InChIKeyPYAUMWJFRJNWRY-UHFFFAOYSA-N
XLogP4.43
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The IUPAC name of 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (CID 66871558) is 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is CC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)ccc1F.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The InChIKey is PYAUMWJFRJNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O/c1-12(26)25-11-21(8-9-21)18-14-4-2-3-5-17(14)24-19(18)20(25)15-10-13(22)6-7-16(15)23/h2-7,10,20,24H,8-9,11H2,1H3.
What are the key properties of 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone has a molecular weight of 352.38 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is sourced from PubChem (CID 66871558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).