diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate

C34H30N2O6 — CID 177253351

IUPACdiethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1c(-c2ccccc2)c2ccccc2n1-c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C34H30N2O6/c1-3-41-32(38)34(40,33(39)42-4-2)30-29(23-15-7-5-8-16-23)25-19-11-13-21-27(25)36(30)28-22-14-12-20-26(28)35-31(37)24-17-9-6-10-18-24/h5-22,40H,3-4H2,1-2H3,(H,35,37)
InChIKeyKPHVHMUDUROPQN-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.86
Rot. Bonds9

About diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate

diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate (PubChem CID 177253351) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate
PubChem CID177253351
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Namediethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1c(-c2ccccc2)c2ccccc2n1-c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C34H30N2O6/c1-3-41-32(38)34(40,33(39)42-4-2)30-29(23-15-7-5-8-16-23)25-19-11-13-21-27(25)36(30)28-22-14-12-20-26(28)35-31(37)24-17-9-6-10-18-24/h5-22,40H,3-4H2,1-2H3,(H,35,37)
InChIKeyKPHVHMUDUROPQN-UHFFFAOYSA-N
XLogP5.86
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate
CID 177253321
ethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanoate
CID 177253310
ethyl 2-(8-benzamidoquinolin-5-yl)-2,2-difluoroacetate
CID 132600265
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
ethyl (2S)-2-[(2-benzamidobenzoyl)amino]butanoate
CID 2177719
diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950917
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 68710102
diethyl (1S,8S,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 98140982
ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate
CID 23935682
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-benzamido-4,5-diphenylfuran-3-carboxylate
CID 126122147

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate (CID 177253351) is diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)c1c(-c2ccccc2)c2ccccc2n1-c1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate?
The InChIKey is KPHVHMUDUROPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-3-41-32(38)34(40,33(39)42-4-2)30-29(23-15-7-5-8-16-23)25-19-11-13-21-27(25)36(30)28-22-14-12-20-26(28)35-31(37)24-17-9-6-10-18-24/h5-22,40H,3-4H2,1-2H3,(H,35,37).
What are the key properties of diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate?
diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate has a molecular weight of 562.62 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate is sourced from PubChem (CID 177253351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).