3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C21H18ClN3O2 — CID 123523193

IUPAC3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC4Cl)no2)ccc1OC(C)C
InChIInChI=1S/C21H18ClN3O2/c1-12(2)26-19-10-7-13(11-18(19)23-3)21-24-20(25-27-21)16-6-4-5-15-14(16)8-9-17(15)22/h4-7,10-12,17H,8-9H2,1-2H3
InChIKeySTVPYYWKRZIDHD-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.97
Rot. Bonds4

About 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 123523193) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID123523193
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC4Cl)no2)ccc1OC(C)C
InChIInChI=1S/C21H18ClN3O2/c1-12(2)26-19-10-7-13(11-18(19)23-3)21-24-20(25-27-21)16-6-4-5-15-14(16)8-9-17(15)22/h4-7,10-12,17H,8-9H2,1-2H3
InChIKeySTVPYYWKRZIDHD-UHFFFAOYSA-N
XLogP5.97
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58355067
5-(3-isocyano-4-propan-2-yloxyphenyl)-3-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 123815757
(1S)-1-deuterio-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-propyl-2,3-dihydroinden-1-amine
CID 161492766
methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate
CID 58344879
3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one
CID 162486816
2-hydroxy-N-[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide
CID 58344816
(1S)-1,2,2-trideuterio-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-3H-inden-1-amine
CID 161492927
(1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine
CID 161492867
(NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 168741983
N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
CID 58355028
(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 158876459
3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide
CID 58354967

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 123523193) is 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC4Cl)no2)ccc1OC(C)C.
What is the InChIKey of 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is STVPYYWKRZIDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-12(2)26-19-10-7-13(11-18(19)23-3)21-24-20(25-27-21)16-6-4-5-15-14(16)8-9-17(15)22/h4-7,10-12,17H,8-9H2,1-2H3.
What are the key properties of 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 379.85 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2,3-dihydro-1H-inden-4-yl)-5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123523193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).