3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C22H24N2O5 — CID 22330769

IUPAC3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-5-24-17-9-7-6-8-15(17)16(21(24)22(26)27)13-20(25)23(2)18-11-10-14(28-3)12-19(18)29-4/h6-12H,5,13H2,1-4H3,(H,26,27)
InChIKeyYCCGAGVJJVICHE-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 22330769) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID22330769
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-5-24-17-9-7-6-8-15(17)16(21(24)22(26)27)13-20(25)23(2)18-11-10-14(28-3)12-19(18)29-4/h6-12H,5,13H2,1-4H3,(H,26,27)
InChIKeyYCCGAGVJJVICHE-UHFFFAOYSA-N
XLogP3.58
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330767
3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330775
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 4661483
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid
CID 90300418
1-ethyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82246138
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190
N-(2,4-dimethoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178639
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 22330769) is 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)N(C)c2ccc(OC)cc2OC)c2ccccc21.
What is the InChIKey of 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is YCCGAGVJJVICHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-24-17-9-7-6-8-15(17)16(21(24)22(26)27)13-20(25)23(2)18-11-10-14(28-3)12-19(18)29-4/h6-12H,5,13H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 22330769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).