(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one

C18H18FNO4 — CID 135061860

IUPAC(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@](O)(CCO)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H18FNO4/c1-24-14-5-2-12(3-6-14)11-20-16-7-4-13(19)10-15(16)18(23,8-9-21)17(20)22/h2-7,10,21,23H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyBBOJAEZQGGFTAL-GOSISDBHSA-N
MW331.34 g/mol
LogP1.95
Rot. Bonds5

About (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one

(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one (PubChem CID 135061860) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one
PubChem CID135061860
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@](O)(CCO)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H18FNO4/c1-24-14-5-2-12(3-6-14)11-20-16-7-4-13(19)10-15(16)18(23,8-9-21)17(20)22/h2-7,10,21,23H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyBBOJAEZQGGFTAL-GOSISDBHSA-N
XLogP1.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one (CID 135061860) is (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one is COc1ccc(CN2C(=O)[C@@](O)(CCO)c3cc(F)ccc32)cc1.
What is the InChIKey of (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one?
The InChIKey is BBOJAEZQGGFTAL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-24-14-5-2-12(3-6-14)11-20-16-7-4-13(19)10-15(16)18(23,8-9-21)17(20)22/h2-7,10,21,23H,8-9,11H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one?
(3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one has a molecular weight of 331.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-hydroxy-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 135061860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).