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

C25H22N2O5 — CID 56644096

IUPAC3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
SMILESCCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C(=O)O)c2ccccn23)c1
InChIInChI=1S/C25H22N2O5/c1-2-30-18-7-5-6-17(14-18)9-12-32-22-16-19(31-13-10-26)15-21-23(22)24(25(28)29)20-8-3-4-11-27(20)21/h3-8,11,14-16H,2,9,12-13H2,1H3,(H,28,29)
InChIKeyFIMJVYNAERFXOQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.71
Rot. Bonds9

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

3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 56644096) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID56644096
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
SMILESCCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C(=O)O)c2ccccn23)c1
InChIInChI=1S/C25H22N2O5/c1-2-30-18-7-5-6-17(14-18)9-12-32-22-16-19(31-13-10-26)15-21-23(22)24(25(28)29)20-8-3-4-11-27(20)21/h3-8,11,14-16H,2,9,12-13H2,1H3,(H,28,29)
InChIKeyFIMJVYNAERFXOQ-UHFFFAOYSA-N
XLogP4.71
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(cyanomethoxy)-9-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carbonitrile
CID 66667797
[10-cyano-1-[(3-ethoxyphenyl)methoxy]pyrido[1,2-a]indol-3-yl] N,N-dimethylcarbamate
CID 66667679
3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
CID 66667788
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667599
1-[2-(6-ethoxy-3-pyridinyl)ethoxy]pyrido[1,2-a]indole-10-carboxamide
CID 173006260
[10-carbamoyl-1-[(4-ethoxyphenyl)methoxy]pyrido[1,2-a]indol-3-yl] N,N-dimethylcarbamate
CID 66667347
hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667700
2-(benzimidazol-1-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
CID 86946514
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
2-[3-(2-naphthalen-2-ylethoxy)phenyl]acetonitrile
CID 141063911
2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66665871
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (CID 56644096) is 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid is CCOc1cccc(CCOc2cc(OCC#N)cc3c2c(C(=O)O)c2ccccn23)c1.
What is the InChIKey of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is FIMJVYNAERFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-2-30-18-7-5-6-17(14-18)9-12-32-22-16-19(31-13-10-26)15-21-23(22)24(25(28)29)20-8-3-4-11-27(20)21/h3-8,11,14-16H,2,9,12-13H2,1H3,(H,28,29).
What are the key properties of 3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
3-(cyanomethoxy)-1-[2-(3-ethoxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 56644096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).