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

C21H18F2N2O2 — CID 66871689

IUPACmethyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)cc(F)c1
InChIInChI=1S/C21H18F2N2O2/c1-27-20(26)25-11-21(6-7-21)17-15-4-2-3-5-16(15)24-18(17)19(25)12-8-13(22)10-14(23)9-12/h2-5,8-10,19,24H,6-7,11H2,1H3
InChIKeyIUIWVSWGSDWPSU-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.65
Rot. Bonds1

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

methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate (PubChem CID 66871689) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate
PubChem CID66871689
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Namemethyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)cc(F)c1
InChIInChI=1S/C21H18F2N2O2/c1-27-20(26)25-11-21(6-7-21)17-15-4-2-3-5-16(15)24-18(17)19(25)12-8-13(22)10-14(23)9-12/h2-5,8-10,19,24H,6-7,11H2,1H3
InChIKeyIUIWVSWGSDWPSU-UHFFFAOYSA-N
XLogP4.65
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate (CID 66871689) is methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate is COC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1cc(F)cc(F)c1.
What is the InChIKey of methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate?
The InChIKey is IUIWVSWGSDWPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-27-20(26)25-11-21(6-7-21)17-15-4-2-3-5-16(15)24-18(17)19(25)12-8-13(22)10-14(23)9-12/h2-5,8-10,19,24H,6-7,11H2,1H3.
What are the key properties of methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate?
methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 368.38 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-difluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 66871689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).