(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

C22H15ClN2O3 — CID 66667884

IUPAC(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESN#CCOc1ccc2c(C(=O)OCc3cccc(Cl)c3)c3ccccc3n2c1
InChIInChI=1S/C22H15ClN2O3/c23-16-5-3-4-15(12-16)14-28-22(26)21-18-6-1-2-7-19(18)25-13-17(27-11-10-24)8-9-20(21)25/h1-9,12-13H,11,14H2
InChIKeyCHEGPLWKAJCLEG-UHFFFAOYSA-N
MW390.83 g/mol
LogP5.01
Rot. Bonds5

About (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667884) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667884
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESN#CCOc1ccc2c(C(=O)OCc3cccc(Cl)c3)c3ccccc3n2c1
InChIInChI=1S/C22H15ClN2O3/c23-16-5-3-4-15(12-16)14-28-22(26)21-18-6-1-2-7-19(18)25-13-17(27-11-10-24)8-9-20(21)25/h1-9,12-13H,11,14H2
InChIKeyCHEGPLWKAJCLEG-UHFFFAOYSA-N
XLogP5.01
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667884) is (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is N#CCOc1ccc2c(C(=O)OCc3cccc(Cl)c3)c3ccccc3n2c1.
What is the InChIKey of (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is CHEGPLWKAJCLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-16-5-3-4-15(12-16)14-28-22(26)21-18-6-1-2-7-19(18)25-13-17(27-11-10-24)8-9-20(21)25/h1-9,12-13H,11,14H2.
What are the key properties of (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
(3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).