1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H21N3O3 — CID 61403336

IUPAC1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNCCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H21N3O3/c13-5-6-14-12(18)15-9-4-2-1-3-8(9)7-10(15)11(16)17/h8-10H,1-7,13H2,(H,14,18)(H,16,17)
InChIKeyUYNXJPLINHXNCN-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.37
Rot. Bonds3

About 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61403336) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61403336
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNCCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C12H21N3O3/c13-5-6-14-12(18)15-9-4-2-1-3-8(9)7-10(15)11(16)17/h8-10H,1-7,13H2,(H,14,18)(H,16,17)
InChIKeyUYNXJPLINHXNCN-UHFFFAOYSA-N
XLogP0.37
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61403336) is 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NCCNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UYNXJPLINHXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c13-5-6-14-12(18)15-9-4-2-1-3-8(9)7-10(15)11(16)17/h8-10H,1-7,13H2,(H,14,18)(H,16,17).
What are the key properties of 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61403336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).