[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

C28H23FN4O2S — CID 71095231

IUPAC[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1ncc(C)s1)[C@@H](C)[C@@H]2Oc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H23FN4O2S/c1-16-4-10-23-25(12-16)32(28(34)27-30-14-17(2)36-27)18(3)26(23)35-22-9-11-24-19(13-22)15-31-33(24)21-7-5-20(29)6-8-21/h4-15,18,26H,1-3H3/t18-,26-/m0/s1
InChIKeyZHCLKCHRWJEULD-QYBDOPJKSA-N
MW498.58 g/mol
LogP6.41
Rot. Bonds4

About [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (PubChem CID 71095231) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
PubChem CID71095231
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Name[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1ncc(C)s1)[C@@H](C)[C@@H]2Oc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H23FN4O2S/c1-16-4-10-23-25(12-16)32(28(34)27-30-14-17(2)36-27)18(3)26(23)35-22-9-11-24-19(13-22)15-31-33(24)21-7-5-20(29)6-8-21/h4-15,18,26H,1-3H3/t18-,26-/m0/s1
InChIKeyZHCLKCHRWJEULD-QYBDOPJKSA-N
XLogP6.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (CID 71095231) is [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is Cc1ccc2c(c1)N(C(=O)c1ncc(C)s1)[C@@H](C)[C@@H]2Oc1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
The InChIKey is ZHCLKCHRWJEULD-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-16-4-10-23-25(12-16)32(28(34)27-30-14-17(2)36-27)18(3)26(23)35-22-9-11-24-19(13-22)15-31-33(24)21-7-5-20(29)6-8-21/h4-15,18,26H,1-3H3/t18-,26-/m0/s1.
What are the key properties of [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone?
[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone has a molecular weight of 498.58 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2,6-dimethyl-2,3-dihydroindol-1-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 71095231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).