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

C15H21N3O3 — CID 24704465

IUPAC1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCn1ccnc1
InChIInChI=1S/C15H21N3O3/c19-14(5-7-17-8-6-16-10-17)18-12-4-2-1-3-11(12)9-13(18)15(20)21/h6,8,10-13H,1-5,7,9H2,(H,20,21)
InChIKeySUFZNMCYTOMLEB-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.52
Rot. Bonds4

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

1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 24704465) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID24704465
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CCn1ccnc1
InChIInChI=1S/C15H21N3O3/c19-14(5-7-17-8-6-16-10-17)18-12-4-2-1-3-11(12)9-13(18)15(20)21/h6,8,10-13H,1-5,7,9H2,(H,20,21)
InChIKeySUFZNMCYTOMLEB-UHFFFAOYSA-N
XLogP1.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 24704465) is 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)CCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SUFZNMCYTOMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(5-7-17-8-6-16-10-17)18-12-4-2-1-3-11(12)9-13(18)15(20)21/h6,8,10-13H,1-5,7,9H2,(H,20,21).
What are the key properties of 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 24704465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).