(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one

C25H23NO4 — CID 41089534

IUPAC(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one
SMILESCc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23NO4/c1-18-9-5-8-14-23(18)30-16-15-26-21-13-7-6-12-20(21)25(29,24(26)28)17-22(27)19-10-3-2-4-11-19/h2-14,29H,15-17H2,1H3/t25-/m1/s1
InChIKeyQAKJFCNQOHCFQE-RUZDIDTESA-N
MW401.46 g/mol
LogP3.88
Rot. Bonds7

About (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one

(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one (PubChem CID 41089534) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one
PubChem CID41089534
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one
SMILESCc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23NO4/c1-18-9-5-8-14-23(18)30-16-15-26-21-13-7-6-12-20(21)25(29,24(26)28)17-22(27)19-10-3-2-4-11-19/h2-14,29H,15-17H2,1H3/t25-/m1/s1
InChIKeyQAKJFCNQOHCFQE-RUZDIDTESA-N
XLogP3.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
CID 7444545
3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17131946
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172693
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 95244780
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172710
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244773
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 45259112
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244798
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 45259116
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244802
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131925

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one?
The IUPAC name of (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one (CID 41089534) is (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one is Cc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one?
The InChIKey is QAKJFCNQOHCFQE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO4/c1-18-9-5-8-14-23(18)30-16-15-26-21-13-7-6-12-20(21)25(29,24(26)28)17-22(27)19-10-3-2-4-11-19/h2-14,29H,15-17H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one?
(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one has a molecular weight of 401.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-phenacylindol-2-one is sourced from PubChem (CID 41089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).