1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one

C20H21ClF2N2O2 — CID 58837425

IUPAC1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H21ClF2N2O2/c1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11/h4-9,16-17,24,26H,10H2,1-3H3/t16-,17+/m1/s1
InChIKeyJLDDSJQAKMOMER-SJORKVTESA-N
MW394.85 g/mol
LogP3.56
Rot. Bonds5

About 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one

1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one (PubChem CID 58837425) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
PubChem CID58837425
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H21ClF2N2O2/c1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11/h4-9,16-17,24,26H,10H2,1-3H3/t16-,17+/m1/s1
InChIKeyJLDDSJQAKMOMER-SJORKVTESA-N
XLogP3.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one?
The IUPAC name of 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one (CID 58837425) is 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one is CNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21.
What is the InChIKey of 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one?
The InChIKey is JLDDSJQAKMOMER-SJORKVTESA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11/h4-9,16-17,24,26H,10H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one?
1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one has a molecular weight of 394.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one is sourced from PubChem (CID 58837425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).