methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate

C27H18FNO4 — CID 102174960

IUPACmethyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n2c1cc1ccccc12
InChIInChI=1S/C27H18FNO4/c1-31-27(30)26-20(17-8-11-24-25(13-17)33-15-32-24)14-22(16-6-9-19(28)10-7-16)29-21-5-3-2-4-18(21)12-23(26)29/h2-14H,15H2,1H3
InChIKeyYDOXGBIFBWXSGJ-UHFFFAOYSA-N
MW439.44 g/mol
LogP6.08
Rot. Bonds3

About methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate

methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate (PubChem CID 102174960) has the molecular formula C27H18FNO4 and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate
PubChem CID102174960
Molecular FormulaC27H18FNO4
Molecular Weight439.44 g/mol
Exact Mass439.12
IUPAC Namemethyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n2c1cc1ccccc12
InChIInChI=1S/C27H18FNO4/c1-31-27(30)26-20(17-8-11-24-25(13-17)33-15-32-24)14-22(16-6-9-19(28)10-7-16)29-21-5-3-2-4-18(21)12-23(26)29/h2-14H,15H2,1H3
InChIKeyYDOXGBIFBWXSGJ-UHFFFAOYSA-N
XLogP6.08
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
methyl 16-(dimethylamino)-12-methyl-1,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxylate
CID 101390827
methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
CID 101232877
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303753
N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 4648650
methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29092222
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate
CID 70752566

Frequently Asked Questions

What is the IUPAC name of methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate?
The IUPAC name of methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate (CID 102174960) is methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate.
What is the SMILES notation for methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate?
The canonical SMILES for methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate is COC(=O)c1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n2c1cc1ccccc12.
What is the InChIKey of methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate?
The InChIKey is YDOXGBIFBWXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO4/c1-31-27(30)26-20(17-8-11-24-25(13-17)33-15-32-24)14-22(16-6-9-19(28)10-7-16)29-21-5-3-2-4-18(21)12-23(26)29/h2-14H,15H2,1H3.
What are the key properties of methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate?
methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate is sourced from PubChem (CID 102174960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).