dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate

C20H25NO7 — CID 10572537

IUPACdimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)(OC)C(=O)OC
InChIInChI=1S/C20H25NO7/c1-19(2,3)28-18(24)21-12-13(14-9-7-8-10-15(14)21)11-20(27-6,16(22)25-4)17(23)26-5/h7-10,12H,11H2,1-6H3
InChIKeyXNAIRRAPIAFLIH-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.70
Rot. Bonds5

About dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate

dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate (PubChem CID 10572537) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
PubChem CID10572537
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namedimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)(OC)C(=O)OC
InChIInChI=1S/C20H25NO7/c1-19(2,3)28-18(24)21-12-13(14-9-7-8-10-15(14)21)11-20(27-6,16(22)25-4)17(23)26-5/h7-10,12H,11H2,1-6H3
InChIKeyXNAIRRAPIAFLIH-UHFFFAOYSA-N
XLogP2.70
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate (CID 10572537) is dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate is COC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)(OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate?
The InChIKey is XNAIRRAPIAFLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-19(2,3)28-18(24)21-12-13(14-9-7-8-10-15(14)21)11-20(27-6,16(22)25-4)17(23)26-5/h7-10,12H,11H2,1-6H3.
What are the key properties of dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate?
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate has a molecular weight of 391.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate is sourced from PubChem (CID 10572537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).