methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate

C17H14N2O3 — CID 66667840

IUPACmethyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccc(OC(C)C#N)cc2n2ccccc12
InChIInChI=1S/C17H14N2O3/c1-11(10-18)22-12-6-7-13-15(9-12)19-8-4-3-5-14(19)16(13)17(20)21-2/h3-9,11H,1-2H3
InChIKeyBFXQHUMXQHCHQS-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.17
Rot. Bonds3

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

methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667840) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667840
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccc(OC(C)C#N)cc2n2ccccc12
InChIInChI=1S/C17H14N2O3/c1-11(10-18)22-12-6-7-13-15(9-12)19-8-4-3-5-14(19)16(13)17(20)21-2/h3-9,11H,1-2H3
InChIKeyBFXQHUMXQHCHQS-UHFFFAOYSA-N
XLogP3.17
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(dimethylamino)-4-oxobutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 66666855
methyl 3-[4-amino-1-(dimethylamino)-4-oxobutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 56644027
hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667081
hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667700
3-methoxypyrido[1,2-a]indole-10-carboxamide
CID 56645534
methyl 3-[2-(dimethylamino)-1-hydroxyethyl]pyrido[1,2-a]indole-10-carboxylate
CID 66667553
ethyl 3-(3-methylbutoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56645067
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667599
propyl 3-(1-methylsulfonylpropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666599
2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66665871
methyl 3-[2-methoxyethyl(methyl)sulfamoyl]pyrido[1,2-a]indole-10-carboxylate
CID 66666905
methyl 7-(4-amino-4-oxobutan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66667086

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667840) is methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate is COC(=O)c1c2ccc(OC(C)C#N)cc2n2ccccc12.
What is the InChIKey of methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is BFXQHUMXQHCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(10-18)22-12-6-7-13-15(9-12)19-8-4-3-5-14(19)16(13)17(20)21-2/h3-9,11H,1-2H3.
What are the key properties of methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate?
methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).