1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H25N3O2 — CID 66471127

IUPAC1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCn1cncc1CN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H25N3O2/c1-2-7-18-11-17-9-13(18)10-19-14-6-4-3-5-12(14)8-15(19)16(20)21/h9,11-12,14-15H,2-8,10H2,1H3,(H,20,21)
InChIKeyMLEJXNIYCLTBSZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.51
Rot. Bonds5

About 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471127) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471127
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCn1cncc1CN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H25N3O2/c1-2-7-18-11-17-9-13(18)10-19-14-6-4-3-5-12(14)8-15(19)16(20)21/h9,11-12,14-15H,2-8,10H2,1H3,(H,20,21)
InChIKeyMLEJXNIYCLTBSZ-UHFFFAOYSA-N
XLogP2.51
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471127) is 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCn1cncc1CN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MLEJXNIYCLTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-7-18-11-17-9-13(18)10-19-14-6-4-3-5-12(14)8-15(19)16(20)21/h9,11-12,14-15H,2-8,10H2,1H3,(H,20,21).
What are the key properties of 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).