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

C16H23N3O4 — CID 124696269

IUPAC(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(CCCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C16H23N3O4/c1-10-17-14(23-18-10)7-4-8-15(20)19-12-6-3-2-5-11(12)9-13(19)16(21)22/h11-13H,2-9H2,1H3,(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyNTNKJTCVSDFWHQ-AGIUHOORSA-N
MW321.38 g/mol
LogP1.95
Rot. Bonds5

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

(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124696269) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124696269
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(CCCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C16H23N3O4/c1-10-17-14(23-18-10)7-4-8-15(20)19-12-6-3-2-5-11(12)9-13(19)16(21)22/h11-13H,2-9H2,1H3,(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyNTNKJTCVSDFWHQ-AGIUHOORSA-N
XLogP1.95
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-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-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124696269) is (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1noc(CCCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NTNKJTCVSDFWHQ-AGIUHOORSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-17-14(23-18-10)7-4-8-15(20)19-12-6-3-2-5-11(12)9-13(19)16(21)22/h11-13H,2-9H2,1H3,(H,21,22)/t11-,12+,13+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124696269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).