1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone

C22H20F2N2O2 — CID 11653827

IUPAC1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C(c1ccc(F)cc1F)N(C(C)=O)CC31CC1
InChIInChI=1S/C22H20F2N2O2/c1-12(27)26-11-22(8-9-22)18-15-4-3-5-17(28-2)19(15)25-20(18)21(26)14-7-6-13(23)10-16(14)24/h3-7,10,21,25H,8-9,11H2,1-2H3
InChIKeyHIQOOHGXFUINJY-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.44
Rot. Bonds2

About 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone

1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (PubChem CID 11653827) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
PubChem CID11653827
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C(c1ccc(F)cc1F)N(C(C)=O)CC31CC1
InChIInChI=1S/C22H20F2N2O2/c1-12(27)26-11-22(8-9-22)18-15-4-3-5-17(28-2)19(15)25-20(18)21(26)14-7-6-13(23)10-16(14)24/h3-7,10,21,25H,8-9,11H2,1-2H3
InChIKeyHIQOOHGXFUINJY-UHFFFAOYSA-N
XLogP4.44
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (CID 11653827) is 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is COc1cccc2c3c([nH]c12)C(c1ccc(F)cc1F)N(C(C)=O)CC31CC1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The InChIKey is HIQOOHGXFUINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-12(27)26-11-22(8-9-22)18-15-4-3-5-17(28-2)19(15)25-20(18)21(26)14-7-6-13(23)10-16(14)24/h3-7,10,21,25H,8-9,11H2,1-2H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone has a molecular weight of 382.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is sourced from PubChem (CID 11653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).