diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate

C23H26N2O5 — CID 13334274

IUPACdiethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(c2ccc(N(C)C)cc2)Nc2ccccc2C1=O
InChIInChI=1S/C23H26N2O5/c1-5-29-21(27)19(22(28)30-6-2)23(15-11-13-16(14-12-15)25(3)4)20(26)17-9-7-8-10-18(17)24-23/h7-14,19,24H,5-6H2,1-4H3
InChIKeyYZNWVIPCMQNXOU-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.00
Rot. Bonds7

About diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate

diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate (PubChem CID 13334274) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate
PubChem CID13334274
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namediethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(c2ccc(N(C)C)cc2)Nc2ccccc2C1=O
InChIInChI=1S/C23H26N2O5/c1-5-29-21(27)19(22(28)30-6-2)23(15-11-13-16(14-12-15)25(3)4)20(26)17-9-7-8-10-18(17)24-23/h7-14,19,24H,5-6H2,1-4H3
InChIKeyYZNWVIPCMQNXOU-UHFFFAOYSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-oxo-2-phenyl-1H-indol-2-yl)acetate
CID 122364960
ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
ethyl 4-oxo-2-phenyl-1,3-dihydroquinazoline-2-carboxylate
CID 5177010
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl 2-(2-chloroprop-2-enyl)-3-oxo-1H-indole-2-carboxylate
CID 142664177
2-(4-ethoxyphenyl)-2-methoxy-1H-indol-3-one
CID 10612963
ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
CID 62394361
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
2-[4-(dimethylamino)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915079
(2R)-2-[4-(dimethylamino)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009003
ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
CID 1046769

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate?
The IUPAC name of diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate (CID 13334274) is diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1(c2ccc(N(C)C)cc2)Nc2ccccc2C1=O.
What is the InChIKey of diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate?
The InChIKey is YZNWVIPCMQNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-29-21(27)19(22(28)30-6-2)23(15-11-13-16(14-12-15)25(3)4)20(26)17-9-7-8-10-18(17)24-23/h7-14,19,24H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate?
diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate has a molecular weight of 410.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[4-(dimethylamino)phenyl]-3-oxo-1H-indol-2-yl]propanedioate is sourced from PubChem (CID 13334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).