4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid

C19H25NO3 — CID 19769723

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCC2CCCCC21)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-18(20-11-10-15-8-4-5-9-17(15)20)13-16(19(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
InChIKeyTYDYWHDWJCLQFK-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.11
Rot. Bonds5

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid (PubChem CID 19769723) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid
PubChem CID19769723
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCC2CCCCC21)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-18(20-11-10-15-8-4-5-9-17(15)20)13-16(19(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
InChIKeyTYDYWHDWJCLQFK-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic 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 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid (CID 19769723) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid is O=C(O)C(CC(=O)N1CCC2CCCCC21)Cc1ccccc1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid?
The InChIKey is TYDYWHDWJCLQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c21-18(20-11-10-15-8-4-5-9-17(15)20)13-16(19(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 19769723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).