1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H21N3O4 — CID 61197997

IUPAC1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H21N3O4/c1-14-11(17)7-15-13(20)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h8-10H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeySKWMARPYMRWZGL-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds3

About 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61197997) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61197997
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H21N3O4/c1-14-11(17)7-15-13(20)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h8-10H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeySKWMARPYMRWZGL-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61197997) is 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SKWMARPYMRWZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-14-11(17)7-15-13(20)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h8-10H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61197997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).