diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate

C25H27NO5 — CID 177492929

IUPACdiethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)c1ccccc1C)c1cc2ccccc2n1C
InChIInChI=1S/C25H27NO5/c1-5-30-24(28)22(25(29)31-6-2)21(23(27)18-13-9-7-11-16(18)3)20-15-17-12-8-10-14-19(17)26(20)4/h7-15,21-22H,5-6H2,1-4H3
InChIKeyWWHORDUZEIRTPM-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.20
Rot. Bonds8

About diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate

diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate (PubChem CID 177492929) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate
PubChem CID177492929
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namediethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)c1ccccc1C)c1cc2ccccc2n1C
InChIInChI=1S/C25H27NO5/c1-5-30-24(28)22(25(29)31-6-2)21(23(27)18-13-9-7-11-16(18)3)20-15-17-12-8-10-14-19(17)26(20)4/h7-15,21-22H,5-6H2,1-4H3
InChIKeyWWHORDUZEIRTPM-UHFFFAOYSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1-methylindol-2-yl) carbonate
CID 67809061
2-amino-2-(1-methylindol-2-yl)ethanol
CID 55270563
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CID 82658880
(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
CID 96609351
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
CID 11696471
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
2-(1-ethoxyethenyl)-1-methylindole
CID 143529432
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 2-fluoro-2-(2-methylindol-1-yl)acetate
CID 81297133
acetic acid;2-ethyl-1-methylindole
CID 70581856
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(1-phenylindol-2-yl)acetate
CID 70813717
ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
CID 132558109

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate (CID 177492929) is diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C(=O)c1ccccc1C)c1cc2ccccc2n1C.
What is the InChIKey of diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The InChIKey is WWHORDUZEIRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-30-24(28)22(25(29)31-6-2)21(23(27)18-13-9-7-11-16(18)3)20-15-17-12-8-10-14-19(17)26(20)4/h7-15,21-22H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate?
diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate has a molecular weight of 421.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 177492929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).