(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C24H24Cl2N2O3 — CID 58394109

IUPAC(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1noc(C)c1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-13-23(14(2)31-27-13)15-3-5-18(6-4-15)30-24-20-9-16(25)10-21(26)19(20)11-22(24)28-8-7-17(29)12-28/h3-6,9-10,17,22,24,29H,7-8,11-12H2,1-2H3/t17-,22+,24+/m1/s1
InChIKeyPJQRHQAVBJRVKF-UWSIMGETSA-N
MW459.37 g/mol
LogP5.38
Rot. Bonds4

About (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 58394109) has the molecular formula C24H24Cl2N2O3 and a molecular weight of 459.37 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID58394109
Molecular FormulaC24H24Cl2N2O3
Molecular Weight459.37 g/mol
Exact Mass458.12
IUPAC Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1noc(C)c1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-13-23(14(2)31-27-13)15-3-5-18(6-4-15)30-24-20-9-16(25)10-21(26)19(20)11-22(24)28-8-7-17(29)12-28/h3-6,9-10,17,22,24,29H,7-8,11-12H2,1-2H3/t17-,22+,24+/m1/s1
InChIKeyPJQRHQAVBJRVKF-UWSIMGETSA-N
XLogP5.38
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 58394109) is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1noc(C)c1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is PJQRHQAVBJRVKF-UWSIMGETSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3/c1-13-23(14(2)31-27-13)15-3-5-18(6-4-15)30-24-20-9-16(25)10-21(26)19(20)11-22(24)28-8-7-17(29)12-28/h3-6,9-10,17,22,24,29H,7-8,11-12H2,1-2H3/t17-,22+,24+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 459.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58394109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).