(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H22N2O3 — CID 125143922

IUPAC(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C19H22N2O3/c22-19(23)18-10-14-8-4-5-9-17(14)21(18)12-15-11-16(20-24-15)13-6-2-1-3-7-13/h1-3,6-7,11,14,17-18H,4-5,8-10,12H2,(H,22,23)/t14-,17+,18+/m1/s1
InChIKeyCGAWINAQSWDWGX-JLSDUUJJSA-N
MW326.40 g/mol
LogP3.56
Rot. Bonds4

About (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125143922) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125143922
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C19H22N2O3/c22-19(23)18-10-14-8-4-5-9-17(14)21(18)12-15-11-16(20-24-15)13-6-2-1-3-7-13/h1-3,6-7,11,14,17-18H,4-5,8-10,12H2,(H,22,23)/t14-,17+,18+/m1/s1
InChIKeyCGAWINAQSWDWGX-JLSDUUJJSA-N
XLogP3.56
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125143922) is (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(-c2ccccc2)no1.
What is the InChIKey of (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CGAWINAQSWDWGX-JLSDUUJJSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-19(23)18-10-14-8-4-5-9-17(14)21(18)12-15-11-16(20-24-15)13-6-2-1-3-7-13/h1-3,6-7,11,14,17-18H,4-5,8-10,12H2,(H,22,23)/t14-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125143922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).