4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile

C21H20N2O4 — CID 2989913

IUPAC4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
SMILESCOc1ccccc1C(=O)CC1(O)C(=O)N(CCCC#N)c2ccccc21
InChIInChI=1S/C21H20N2O4/c1-27-19-11-5-2-8-15(19)18(24)14-21(26)16-9-3-4-10-17(16)23(20(21)25)13-7-6-12-22/h2-5,8-11,26H,6-7,13-14H2,1H3
InChIKeyDHQDMQAJHXWIRJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.81
Rot. Bonds7

About 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile

4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile (PubChem CID 2989913) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
PubChem CID2989913
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
SMILESCOc1ccccc1C(=O)CC1(O)C(=O)N(CCCC#N)c2ccccc21
InChIInChI=1S/C21H20N2O4/c1-27-19-11-5-2-8-15(19)18(24)14-21(26)16-9-3-4-10-17(16)23(20(21)25)13-7-6-12-22/h2-5,8-11,26H,6-7,13-14H2,1H3
InChIKeyDHQDMQAJHXWIRJ-UHFFFAOYSA-N
XLogP2.81
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244798
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 45259112
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
4-[3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2945711
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2195982
4-[(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2196529
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
CID 7276304
4-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
CID 3371364
(3S)-1-[2-(4-chlorophenoxy)ethyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244744
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
(3S)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7647831

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile?
The IUPAC name of 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile (CID 2989913) is 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile is COc1ccccc1C(=O)CC1(O)C(=O)N(CCCC#N)c2ccccc21.
What is the InChIKey of 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile?
The InChIKey is DHQDMQAJHXWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-19-11-5-2-8-15(19)18(24)14-21(26)16-9-3-4-10-17(16)23(20(21)25)13-7-6-12-22/h2-5,8-11,26H,6-7,13-14H2,1H3.
What are the key properties of 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile?
4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile has a molecular weight of 364.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile is sourced from PubChem (CID 2989913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).