(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one

C30H24ClFN2O3 — CID 160646321

IUPAC(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one
SMILESO=C(C[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C30H24ClFN2O3/c31-26-9-5-4-8-24(26)29-25-15-10-20(16-27(25)34(33-29)23-13-11-22(32)12-14-23)28(36)17-21(18-35)30(37)19-6-2-1-3-7-19/h1-16,21,30,35,37H,17-18H2/t21-,30-/m0/s1
InChIKeyRJVFXSSGISRMIM-JRPXNJEYSA-N
MW514.98 g/mol
LogP6.40
Rot. Bonds8

About (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one

(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one (PubChem CID 160646321) has the molecular formula C30H24ClFN2O3 and a molecular weight of 514.98 g/mol. Its IUPAC name is (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one
PubChem CID160646321
Molecular FormulaC30H24ClFN2O3
Molecular Weight514.98 g/mol
Exact Mass514.15
IUPAC Name(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one
SMILESO=C(C[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C30H24ClFN2O3/c31-26-9-5-4-8-24(26)29-25-15-10-20(16-27(25)34(33-29)23-13-11-22(32)12-14-23)28(36)17-21(18-35)30(37)19-6-2-1-3-7-19/h1-16,21,30,35,37H,17-18H2/t21-,30-/m0/s1
InChIKeyRJVFXSSGISRMIM-JRPXNJEYSA-N
XLogP6.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one?
The IUPAC name of (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one (CID 160646321) is (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one.
What is the SMILES notation for (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one?
The canonical SMILES for (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one is O=C(C[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one?
The InChIKey is RJVFXSSGISRMIM-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H24ClFN2O3/c31-26-9-5-4-8-24(26)29-25-15-10-20(16-27(25)34(33-29)23-13-11-22(32)12-14-23)28(36)17-21(18-35)30(37)19-6-2-1-3-7-19/h1-16,21,30,35,37H,17-18H2/t21-,30-/m0/s1.
What are the key properties of (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one?
(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one has a molecular weight of 514.98 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one is sourced from PubChem (CID 160646321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).