[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C20H14ClFN2O4 — CID 136963081

IUPAC[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(-c2cc3c(C(=O)c4cc(C)no4)c(O)[nH]c3cc2Cl)cc1F
InChIInChI=1S/C20H14ClFN2O4/c1-9-5-17(28-24-9)19(25)18-12-7-11(13(21)8-15(12)23-20(18)26)10-3-4-16(27-2)14(22)6-10/h3-8,23,26H,1-2H3
InChIKeyPJKLTEKMBKTJCU-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.87
Rot. Bonds4

About [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 136963081) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID136963081
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Name[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(-c2cc3c(C(=O)c4cc(C)no4)c(O)[nH]c3cc2Cl)cc1F
InChIInChI=1S/C20H14ClFN2O4/c1-9-5-17(28-24-9)19(25)18-12-7-11(13(21)8-15(12)23-20(18)26)10-3-4-16(27-2)14(22)6-10/h3-8,23,26H,1-2H3
InChIKeyPJKLTEKMBKTJCU-UHFFFAOYSA-N
XLogP4.87
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 136963081) is [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is COc1ccc(-c2cc3c(C(=O)c4cc(C)no4)c(O)[nH]c3cc2Cl)cc1F.
What is the InChIKey of [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is PJKLTEKMBKTJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c1-9-5-17(28-24-9)19(25)18-12-7-11(13(21)8-15(12)23-20(18)26)10-3-4-16(27-2)14(22)6-10/h3-8,23,26H,1-2H3.
What are the key properties of [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 400.79 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-(3-fluoro-4-methoxyphenyl)-2-hydroxy-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 136963081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).