diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate

C25H27NO6 — CID 135033110

IUPACdiethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C(=O)c1ccccc1)c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C25H27NO6/c1-5-31-24(28)21(25(29)32-6-2)20(23(27)16-10-8-7-9-11-16)22-15(3)18-14-17(30-4)12-13-19(18)26-22/h7-14,20-21,26H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyAITWKFAOIKZQOF-FQEVSTJZSA-N
MW437.49 g/mol
LogP4.19
Rot. Bonds9

About diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate

diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate (PubChem CID 135033110) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate
PubChem CID135033110
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namediethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C(=O)c1ccccc1)c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C25H27NO6/c1-5-31-24(28)21(25(29)32-6-2)20(23(27)16-10-8-7-9-11-16)22-15(3)18-14-17(30-4)12-13-19(18)26-22/h7-14,20-21,26H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyAITWKFAOIKZQOF-FQEVSTJZSA-N
XLogP4.19
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
ethyl 2-[2-(1-aminoethyl)-5-methoxy-1H-indol-3-yl]acetate
CID 70508513
3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 84632755
ethyl 6-methoxy-3-phenyl-1,2,4,9-tetrahydrocarbazole-3-carboxylate
CID 70535381
ethyl 2-(2-chlorophenyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 22480990
N-benzyl-N-ethyl-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4971091
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate (CID 135033110) is diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C(=O)c1ccccc1)c1[nH]c2ccc(OC)cc2c1C.
What is the InChIKey of diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate?
The InChIKey is AITWKFAOIKZQOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-31-24(28)21(25(29)32-6-2)20(23(27)16-10-8-7-9-11-16)22-15(3)18-14-17(30-4)12-13-19(18)26-22/h7-14,20-21,26H,5-6H2,1-4H3/t20-/m0/s1.
What are the key properties of diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate?
diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate has a molecular weight of 437.49 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate is sourced from PubChem (CID 135033110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).