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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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).