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

C22H21FN2O2 — CID 11631968

IUPAC1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C(c1cccc(F)c1)N(C(C)=O)CC31CC1
InChIInChI=1S/C22H21FN2O2/c1-13(26)25-12-22(9-10-22)18-16-7-4-8-17(27-2)19(16)24-20(18)21(25)14-5-3-6-15(23)11-14/h3-8,11,21,24H,9-10,12H2,1-2H3
InChIKeyOPUADRLJWXSCKE-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.30
Rot. Bonds2

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

1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (PubChem CID 11631968) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
PubChem CID11631968
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C(c1cccc(F)c1)N(C(C)=O)CC31CC1
InChIInChI=1S/C22H21FN2O2/c1-13(26)25-12-22(9-10-22)18-16-7-4-8-17(27-2)19(16)24-20(18)21(25)14-5-3-6-15(23)11-14/h3-8,11,21,24H,9-10,12H2,1-2H3
InChIKeyOPUADRLJWXSCKE-UHFFFAOYSA-N
XLogP4.30
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone (CID 11631968) is 1-[1-(3-fluorophenyl)-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-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is COc1cccc2c3c([nH]c12)C(c1cccc(F)c1)N(C(C)=O)CC31CC1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
The InChIKey is OPUADRLJWXSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-13(26)25-12-22(9-10-22)18-16-7-4-8-17(27-2)19(16)24-20(18)21(25)14-5-3-6-15(23)11-14/h3-8,11,21,24H,9-10,12H2,1-2H3.
What are the key properties of 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone?
1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone has a molecular weight of 364.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-8-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone is sourced from PubChem (CID 11631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).