2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid

C20H26N2O4 — CID 119203397

IUPAC2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(C3CC3)C(C)C(=O)O)ccc21
InChIInChI=1S/C20H26N2O4/c1-12-13(2)21(9-10-26-4)18-8-5-15(11-17(12)18)19(23)22(16-6-7-16)14(3)20(24)25/h5,8,11,14,16H,6-7,9-10H2,1-4H3,(H,24,25)
InChIKeyWRCGEAGIRZNEFW-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds7

About 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid

2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid (PubChem CID 119203397) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
PubChem CID119203397
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(C3CC3)C(C)C(=O)O)ccc21
InChIInChI=1S/C20H26N2O4/c1-12-13(2)21(9-10-26-4)18-8-5-15(11-17(12)18)19(23)22(16-6-7-16)14(3)20(24)25/h5,8,11,14,16H,6-7,9-10H2,1-4H3,(H,24,25)
InChIKeyWRCGEAGIRZNEFW-UHFFFAOYSA-N
XLogP2.98
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid (CID 119203397) is 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid is COCCn1c(C)c(C)c2cc(C(=O)N(C3CC3)C(C)C(=O)O)ccc21.
What is the InChIKey of 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid?
The InChIKey is WRCGEAGIRZNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-13(2)21(9-10-26-4)18-8-5-15(11-17(12)18)19(23)22(16-6-7-16)14(3)20(24)25/h5,8,11,14,16H,6-7,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid?
2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).