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

C14H23N3O4 — CID 61202108

IUPAC1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-2-15-12(18)8-16-14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyIWRHLCROCUXMNA-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.55
Rot. Bonds4

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

1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61202108) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61202108
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-2-15-12(18)8-16-14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyIWRHLCROCUXMNA-UHFFFAOYSA-N
XLogP0.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61202108) is 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCNC(=O)CNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IWRHLCROCUXMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-2-15-12(18)8-16-14(21)17-10-6-4-3-5-9(10)7-11(17)13(19)20/h9-11H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[2-(ethylamino)-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 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61202108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).