(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H22N2O5 — CID 125151647

IUPAC(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C19H22N2O5/c22-17(9-10-20-14-7-3-4-8-16(14)26-19(20)25)21-13-6-2-1-5-12(13)11-15(21)18(23)24/h3-4,7-8,12-13,15H,1-2,5-6,9-11H2,(H,23,24)/t12-,13+,15-/m0/s1
InChIKeyKLZUEEZUSCXTDX-GUTXKFCHSA-N
MW358.39 g/mol
LogP2.23
Rot. Bonds4

About (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125151647) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125151647
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C19H22N2O5/c22-17(9-10-20-14-7-3-4-8-16(14)26-19(20)25)21-13-6-2-1-5-12(13)11-15(21)18(23)24/h3-4,7-8,12-13,15H,1-2,5-6,9-11H2,(H,23,24)/t12-,13+,15-/m0/s1
InChIKeyKLZUEEZUSCXTDX-GUTXKFCHSA-N
XLogP2.23
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-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

Related Compounds

(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132531
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136551
(2S,3aR,7aR)-1-[3-(furan-2-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836420
(2S,3aS,7aR)-1-[3-(furan-2-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836421
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
(2S,3aR,7aR)-1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153305
N-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7023942
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
3-[3-oxo-3-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 97342927

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125151647) is (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KLZUEEZUSCXTDX-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-17(9-10-20-14-7-3-4-8-16(14)26-19(20)25)21-13-6-2-1-5-12(13)11-15(21)18(23)24/h3-4,7-8,12-13,15H,1-2,5-6,9-11H2,(H,23,24)/t12-,13+,15-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125151647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).