7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile

C25H21N3O3 — CID 66667797

IUPAC7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
SMILESCCOc1cccc(CCOc2cc(OCC#N)cn3c2c(C#N)c2ccccc23)c1
InChIInChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)10-12-31-24-15-20(30-13-11-26)17-28-23-9-4-3-8-21(23)22(16-27)25(24)28/h3-9,14-15,17H,2,10,12-13H2,1H3
InChIKeyIETFITABXMQJMD-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.89
Rot. Bonds8

About 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile

7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile (PubChem CID 66667797) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile.

Molecular Properties

Compound Name7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
PubChem CID66667797
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
SMILESCCOc1cccc(CCOc2cc(OCC#N)cn3c2c(C#N)c2ccccc23)c1
InChIInChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)10-12-31-24-15-20(30-13-11-26)17-28-23-9-4-3-8-21(23)22(16-27)25(24)28/h3-9,14-15,17H,2,10,12-13H2,1H3
InChIKeyIETFITABXMQJMD-UHFFFAOYSA-N
XLogP4.89
TPSA79.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The IUPAC name of 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile (CID 66667797) is 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile.
What is the SMILES notation for 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The canonical SMILES for 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile is CCOc1cccc(CCOc2cc(OCC#N)cn3c2c(C#N)c2ccccc23)c1.
What is the InChIKey of 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The InChIKey is IETFITABXMQJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)10-12-31-24-15-20(30-13-11-26)17-28-23-9-4-3-8-21(23)22(16-27)25(24)28/h3-9,14-15,17H,2,10,12-13H2,1H3.
What are the key properties of 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile has a molecular weight of 411.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile is sourced from PubChem (CID 66667797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).