(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one

C23H17ClFNO3 — CID 1425884

IUPAC(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H17ClFNO3/c24-18-10-6-11-19(25)16(18)14-26-20-12-5-4-9-17(20)23(29,22(26)28)13-21(27)15-7-2-1-3-8-15/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyHXYJGROMSBSMII-QHCPKHFHSA-N
MW409.84 g/mol
LogP4.49
Rot. Bonds5

About (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one

(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (PubChem CID 1425884) has the molecular formula C23H17ClFNO3 and a molecular weight of 409.84 g/mol. Its IUPAC name is (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
PubChem CID1425884
Molecular FormulaC23H17ClFNO3
Molecular Weight409.84 g/mol
Exact Mass409.09
IUPAC Name(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H17ClFNO3/c24-18-10-6-11-19(25)16(18)14-26-20-12-5-4-9-17(20)23(29,22(26)28)13-21(27)15-7-2-1-3-8-15/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyHXYJGROMSBSMII-QHCPKHFHSA-N
XLogP4.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425900
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425891
1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17078106
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]indol-2-one
CID 1425903
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-[(2,6-dichlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17088446
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106104
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The IUPAC name of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (CID 1425884) is (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.
What is the SMILES notation for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The canonical SMILES for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccccc1.
What is the InChIKey of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The InChIKey is HXYJGROMSBSMII-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17ClFNO3/c24-18-10-6-11-19(25)16(18)14-26-20-12-5-4-9-17(20)23(29,22(26)28)13-21(27)15-7-2-1-3-8-15/h1-12,29H,13-14H2/t23-/m0/s1.
What are the key properties of (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one has a molecular weight of 409.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is sourced from PubChem (CID 1425884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).