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

C14H15Cl2N3O2 — CID 94444875

IUPAC(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1noc(CN(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)n1
InChIInChI=1S/C14H15Cl2N3O2/c1-7-17-13(21-18-7)6-19(2)14-10-3-8(15)4-11(16)9(10)5-12(14)20/h3-4,12,14,20H,5-6H2,1-2H3/t12-,14+/m0/s1
InChIKeyPQYCZBFLYUKHGU-GXTWGEPZSA-N
MW328.20 g/mol
LogP2.77
Rot. Bonds3

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

(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 94444875) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID94444875
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1noc(CN(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)n1
InChIInChI=1S/C14H15Cl2N3O2/c1-7-17-13(21-18-7)6-19(2)14-10-3-8(15)4-11(16)9(10)5-12(14)20/h3-4,12,14,20H,5-6H2,1-2H3/t12-,14+/m0/s1
InChIKeyPQYCZBFLYUKHGU-GXTWGEPZSA-N
XLogP2.77
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (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) is (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol is Cc1noc(CN(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)n1.
What is the InChIKey of (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is PQYCZBFLYUKHGU-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-7-17-13(21-18-7)6-19(2)14-10-3-8(15)4-11(16)9(10)5-12(14)20/h3-4,12,14,20H,5-6H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 328.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 94444875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).