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

C14H23N3O4 — CID 61198430

IUPAC1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-15-12(18)8-16(2)14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,3-8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyKCVPZTXLQDEPLP-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.50
Rot. Bonds3

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

1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61198430) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61198430
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-15-12(18)8-16(2)14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,3-8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyKCVPZTXLQDEPLP-UHFFFAOYSA-N
XLogP0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61198430) is 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CNC(=O)CN(C)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KCVPZTXLQDEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-15-12(18)8-16(2)14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,3-8H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61198430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).