3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

C20H28N2O4 — CID 119208400

IUPAC3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2c(C)c(C)ccc2[nH]1
InChIInChI=1S/C20H28N2O4/c1-5-26-10-6-9-22(12-14(3)20(24)25)19(23)18-11-16-15(4)13(2)7-8-17(16)21-18/h7-8,11,14,21H,5-6,9-10,12H2,1-4H3,(H,24,25)
InChIKeyJPXBPELKUHCHQE-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.37
Rot. Bonds9

About 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 119208400) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID119208400
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2c(C)c(C)ccc2[nH]1
InChIInChI=1S/C20H28N2O4/c1-5-26-10-6-9-22(12-14(3)20(24)25)19(23)18-11-16-15(4)13(2)7-8-17(16)21-18/h7-8,11,14,21H,5-6,9-10,12H2,1-4H3,(H,24,25)
InChIKeyJPXBPELKUHCHQE-UHFFFAOYSA-N
XLogP3.37
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208299
2-[cyclopropyl-(4,5-dimethyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 119202881
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208559
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 119208400) is 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cc2c(C)c(C)ccc2[nH]1.
What is the InChIKey of 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is JPXBPELKUHCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-26-10-6-9-22(12-14(3)20(24)25)19(23)18-11-16-15(4)13(2)7-8-17(16)21-18/h7-8,11,14,21H,5-6,9-10,12H2,1-4H3,(H,24,25).
What are the key properties of 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).