2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid

C20H18N2O4 — CID 59425469

IUPAC2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
SMILESCCn1c(-c2ccc(OCC(=O)O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H18N2O4/c1-3-22-18-10-15(25-2)8-9-16(18)17(11-21)20(22)13-4-6-14(7-5-13)26-12-19(23)24/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyMQQZTYXPRORLRO-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.67
Rot. Bonds6

About 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid

2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid (PubChem CID 59425469) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
PubChem CID59425469
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
SMILESCCn1c(-c2ccc(OCC(=O)O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H18N2O4/c1-3-22-18-10-15(25-2)8-9-16(18)17(11-21)20(22)13-4-6-14(7-5-13)26-12-19(23)24/h4-10H,3,12H2,1-2H3,(H,23,24)
InChIKeyMQQZTYXPRORLRO-UHFFFAOYSA-N
XLogP3.67
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
2-(4-ethoxyphenyl)-1-ethyl-5-methoxyindole-3-carbonitrile
CID 58694355
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 59425065
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
CID 59425419
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
1-ethyl-6-methoxy-2-thiophen-3-ylindole-3-carbonitrile
CID 58694271
2-(4-aminophenyl)-1-ethyl-6-(2-methoxyethoxy)indole-3-carbonitrile
CID 59425879
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
1-ethyl-2-(4-methoxyphenyl)indole-3-carbonitrile
CID 22689252
1-ethyl-6-methoxy-2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile
CID 58694338
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-methylsulfonylanilino]ethyl acetate
CID 59426351

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid (CID 59425469) is 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid is CCn1c(-c2ccc(OCC(=O)O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid?
The InChIKey is MQQZTYXPRORLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-22-18-10-15(25-2)8-9-16(18)17(11-21)20(22)13-4-6-14(7-5-13)26-12-19(23)24/h4-10H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid?
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 59425469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).