1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H20N2O3 — CID 79287593

IUPAC1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC#CCNCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H20N2O3/c1-2-7-15-9-13(17)16-11-6-4-3-5-10(11)8-12(16)14(18)19/h1,10-12,15H,3-9H2,(H,18,19)
InChIKeyBLBWDFOWRFMYOP-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.45
Rot. Bonds4

About 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 79287593) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID79287593
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC#CCNCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H20N2O3/c1-2-7-15-9-13(17)16-11-6-4-3-5-10(11)8-12(16)14(18)19/h1,10-12,15H,3-9H2,(H,18,19)
InChIKeyBLBWDFOWRFMYOP-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79281686
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate
CID 142096620
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463

Frequently Asked Questions

What is the IUPAC name of 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 79287593) is 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C#CCNCC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BLBWDFOWRFMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-7-15-9-13(17)16-11-6-4-3-5-10(11)8-12(16)14(18)19/h1,10-12,15H,3-9H2,(H,18,19).
What are the key properties of 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 79287593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).