(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol

C15H17Cl2N3O2 — CID 124850604

IUPAC(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCCc1noc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)n1
InChIInChI=1S/C15H17Cl2N3O2/c1-3-13-18-14(22-19-13)7-20(2)15-10-4-8(16)5-11(17)9(10)6-12(15)21/h4-5,12,15,21H,3,6-7H2,1-2H3/t12-,15+/m1/s1
InChIKeyQHAJRASXTBYPDJ-DOMZBBRYSA-N
MW342.23 g/mol
LogP3.03
Rot. Bonds4

About (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol

(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 124850604) has the molecular formula C15H17Cl2N3O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID124850604
Molecular FormulaC15H17Cl2N3O2
Molecular Weight342.23 g/mol
Exact Mass341.07
IUPAC Name(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCCc1noc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)n1
InChIInChI=1S/C15H17Cl2N3O2/c1-3-13-18-14(22-19-13)7-20(2)15-10-4-8(16)5-11(17)9(10)6-12(15)21/h4-5,12,15,21H,3,6-7H2,1-2H3/t12-,15+/m1/s1
InChIKeyQHAJRASXTBYPDJ-DOMZBBRYSA-N
XLogP3.03
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 94444875
(1S,2R)-4,6-dichloro-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 98871586
(1S,2S)-4,6-dichloro-1-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 51940905
(1R,2S)-4,6-dichloro-1-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 51940903
(1R,2R)-4,6-dichloro-1-[methyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 98871583
(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 124856742
2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
CID 94444869
(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 99604371
3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one
CID 99699512
4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
CID 124802998
N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
CID 95151522
(1S,2S)-4,6-dichloro-2-hydroxy-1-[methyl(sulfamoyl)amino]-2,3-dihydro-1H-indene
CID 99842404

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol (CID 124850604) is (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol is CCc1noc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)n1.
What is the InChIKey of (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is QHAJRASXTBYPDJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2/c1-3-13-18-14(22-19-13)7-20(2)15-10-4-8(16)5-11(17)9(10)6-12(15)21/h4-5,12,15,21H,3,6-7H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 342.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 124850604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).