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

C20H23N3O5 — CID 120513103

IUPAC1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(COc2cccc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2)no1
InChIInChI=1S/C20H23N3O5/c1-12-21-18(22-28-12)11-27-15-7-4-6-14(9-15)19(24)23-16-8-3-2-5-13(16)10-17(23)20(25)26/h4,6-7,9,13,16-17H,2-3,5,8,10-11H2,1H3,(H,25,26)
InChIKeyKXPVMDNOOVLVRL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.81
Rot. Bonds5

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

1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120513103) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120513103
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(COc2cccc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2)no1
InChIInChI=1S/C20H23N3O5/c1-12-21-18(22-28-12)11-27-15-7-4-6-14(9-15)19(24)23-16-8-3-2-5-13(16)10-17(23)20(25)26/h4,6-7,9,13,16-17H,2-3,5,8,10-11H2,1H3,(H,25,26)
InChIKeyKXPVMDNOOVLVRL-UHFFFAOYSA-N
XLogP2.81
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 97246035
methyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 52618291
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169213
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126775856
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid
CID 120531064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120513103) is 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nc(COc2cccc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2)no1.
What is the InChIKey of 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KXPVMDNOOVLVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12-21-18(22-28-12)11-27-15-7-4-6-14(9-15)19(24)23-16-8-3-2-5-13(16)10-17(23)20(25)26/h4,6-7,9,13,16-17H,2-3,5,8,10-11H2,1H3,(H,25,26).
What are the key properties of 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120513103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).