3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid

C21H28N2O4 — CID 120699482

IUPAC3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCc2c[nH]c3ccc(C)cc23)(C(=O)O)C1(C)C
InChIInChI=1S/C21H28N2O4/c1-5-27-17-11-21(19(25)26,20(17,3)4)23-18(24)9-7-14-12-22-16-8-6-13(2)10-15(14)16/h6,8,10,12,17,22H,5,7,9,11H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyKQNNERBSTCKQGI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.18
Rot. Bonds7

About 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 120699482) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid
PubChem CID120699482
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCc2c[nH]c3ccc(C)cc23)(C(=O)O)C1(C)C
InChIInChI=1S/C21H28N2O4/c1-5-27-17-11-21(19(25)26,20(17,3)4)23-18(24)9-7-14-12-22-16-8-6-13(2)10-15(14)16/h6,8,10,12,17,22H,5,7,9,11H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyKQNNERBSTCKQGI-UHFFFAOYSA-N
XLogP3.18
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-ethoxy-1-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699636
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699286
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
N-(4-hydroxycyclohexyl)-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111536296
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700441
1-(3-cyclopropylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700240
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248
cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
CID 99788832
3-(5-methyl-1H-indol-3-yl)-N-(4-methylsulfanylbutyl)propanamide
CID 71925432
N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111596973

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid (CID 120699482) is 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CCc2c[nH]c3ccc(C)cc23)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is KQNNERBSTCKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-27-17-11-21(19(25)26,20(17,3)4)23-18(24)9-7-14-12-22-16-8-6-13(2)10-15(14)16/h6,8,10,12,17,22H,5,7,9,11H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).