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

C25H21N3O3 — CID 56644097

IUPAC3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
SMILESCCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C#N)c2ccccn23)c1
InChIInChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)9-12-31-24-16-20(30-13-10-26)15-23-25(24)21(17-27)22-8-3-4-11-28(22)23/h3-8,11,14-16H,2,9,12-13H2,1H3
InChIKeyWOEBJDNUOJHCQE-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.89
Rot. Bonds8

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

3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile (PubChem CID 56644097) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
PubChem CID56644097
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
SMILESCCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C#N)c2ccccn23)c1
InChIInChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)9-12-31-24-16-20(30-13-10-26)15-23-25(24)21(17-27)22-8-3-4-11-28(22)23/h3-8,11,14-16H,2,9,12-13H2,1H3
InChIKeyWOEBJDNUOJHCQE-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 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The IUPAC name of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile (CID 56644097) is 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile.
What is the SMILES notation for 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The canonical SMILES for 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile is CCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C#N)c2ccccn23)c1.
What is the InChIKey of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
The InChIKey is WOEBJDNUOJHCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-29-19-7-5-6-18(14-19)9-12-31-24-16-20(30-13-10-26)15-23-25(24)21(17-27)22-8-3-4-11-28(22)23/h3-8,11,14-16H,2,9,12-13H2,1H3.
What are the key properties of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile?
3-(cyanomethoxy)-1-[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 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile is sourced from PubChem (CID 56644097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).