ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate

C36H37N5O3 — CID 11836862

IUPACethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)n(-c2ccc(C)cc2)c2ccc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)cc12
InChIInChI=1S/C36H37N5O3/c1-6-40(7-2)23-33-34(36(42)43-8-3)29-21-28(17-18-32(29)41(33)27-15-11-25(5)12-16-27)44-35-30(22-37)31(19-20-38-35)39-26-13-9-24(4)10-14-26/h9-21H,6-8,23H2,1-5H3,(H,38,39)
InChIKeyFGOJFOCWWKMXGC-UHFFFAOYSA-N
MW587.72 g/mol
LogP8.07
Rot. Bonds11

About ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 11836862) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate
PubChem CID11836862
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Nameethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)n(-c2ccc(C)cc2)c2ccc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)cc12
InChIInChI=1S/C36H37N5O3/c1-6-40(7-2)23-33-34(36(42)43-8-3)29-21-28(17-18-32(29)41(33)27-15-11-25(5)12-16-27)44-35-30(22-37)31(19-20-38-35)39-26-13-9-24(4)10-14-26/h9-21H,6-8,23H2,1-5H3,(H,38,39)
InChIKeyFGOJFOCWWKMXGC-UHFFFAOYSA-N
XLogP8.07
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 14894142
ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
CID 1376947
2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid
CID 66657683
ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
CID 171983704
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657576
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
CID 66657621
ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 5083162
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657600
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
CID 4135752
ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
CID 66657710

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate (CID 11836862) is ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(CN(CC)CC)n(-c2ccc(C)cc2)c2ccc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)cc12.
What is the InChIKey of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate?
The InChIKey is FGOJFOCWWKMXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-6-40(7-2)23-33-34(36(42)43-8-3)29-21-28(17-18-32(29)41(33)27-15-11-25(5)12-16-27)44-35-30(22-37)31(19-20-38-35)39-26-13-9-24(4)10-14-26/h9-21H,6-8,23H2,1-5H3,(H,38,39).
What are the key properties of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate?
ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 587.72 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 11836862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).