3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate

C19H17N2O3- — CID 3395599

IUPAC3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCCc1ccccc1NC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-2-12-7-3-5-9-15(12)20-17(22)11-14-13-8-4-6-10-16(13)21-18(14)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyGYBJKLPNGVEWNK-UHFFFAOYSA-M
MW321.36 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate

3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate (PubChem CID 3395599) has the molecular formula C19H17N2O3- and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
PubChem CID3395599
Molecular FormulaC19H17N2O3-
Molecular Weight321.36 g/mol
Exact Mass321.12
IUPAC Name3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCCc1ccccc1NC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-2-12-7-3-5-9-15(12)20-17(22)11-14-13-8-4-6-10-16(13)21-18(14)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyGYBJKLPNGVEWNK-UHFFFAOYSA-M
XLogP2.28
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-ethoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4648261
3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 5184994
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
N-(2-hydroxyphenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31984043
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-(2-ethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228282
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
CID 86597543
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
2-(2-methyl-1H-indol-3-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 60555655
3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
CID 6936228
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate (CID 3395599) is 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate is CCc1ccccc1NC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12.
What is the InChIKey of 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The InChIKey is GYBJKLPNGVEWNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O3/c1-2-12-7-3-5-9-15(12)20-17(22)11-14-13-8-4-6-10-16(13)21-18(14)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1.
What are the key properties of 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 3395599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).