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

C14H23N3O3 — CID 61404998

IUPAC1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)N1CCNCC1
InChIInChI=1S/C14H23N3O3/c18-13(19)12-9-10-3-1-2-4-11(10)17(12)14(20)16-7-5-15-6-8-16/h10-12,15H,1-9H2,(H,18,19)
InChIKeyAOEOMXIKTUYKJJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.73
Rot. Bonds1

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

1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61404998) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61404998
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)N1CCNCC1
InChIInChI=1S/C14H23N3O3/c18-13(19)12-9-10-3-1-2-4-11(10)17(12)14(20)16-7-5-15-6-8-16/h10-12,15H,1-9H2,(H,18,19)
InChIKeyAOEOMXIKTUYKJJ-UHFFFAOYSA-N
XLogP0.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61404998) is 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)N1CCNCC1.
What is the InChIKey of 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AOEOMXIKTUYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c18-13(19)12-9-10-3-1-2-4-11(10)17(12)14(20)16-7-5-15-6-8-16/h10-12,15H,1-9H2,(H,18,19).
What are the key properties of 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61404998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).