3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one

C27H27NO5 — CID 3399275

IUPAC3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)c(OC)c1
InChIInChI=1S/C27H27NO5/c1-32-20-14-15-21(25(17-20)33-2)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,31H,8,11,16,18H2,1-2H3
InChIKeyIMWIVNMMSLWFET-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.14
Rot. Bonds9

About 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one

3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one (PubChem CID 3399275) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
PubChem CID3399275
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)c(OC)c1
InChIInChI=1S/C27H27NO5/c1-32-20-14-15-21(25(17-20)33-2)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,31H,8,11,16,18H2,1-2H3
InChIKeyIMWIVNMMSLWFET-UHFFFAOYSA-N
XLogP4.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40875569
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3797721
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2910365
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1320074
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one (CID 3399275) is 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The InChIKey is IMWIVNMMSLWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-32-20-14-15-21(25(17-20)33-2)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,31H,8,11,16,18H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one has a molecular weight of 445.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one is sourced from PubChem (CID 3399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).