tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate

C36H40N4O9 — CID 167578408

IUPACtert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C\c1cccc2ccn(C(=O)OC(C)(C)C)c12.COC(=O)CC#N.COc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H18N2O4.C14H17NO3.C4H5NO2/c1-18(2,3)24-17(22)20-9-8-12-6-5-7-13(15(12)20)10-14(11-19)16(21)23-4;1-14(2,3)18-13(16)15-9-8-10-6-5-7-11(17-4)12(10)15;1-7-4(6)2-3-5/h5-10H,1-4H3;5-9H,1-4H3;2H2,1H3/b14-10-;;
InChIKeyGVNAVNCCHLPZOO-UFMFWQRBSA-N
MW672.74 g/mol
LogP7.01
Rot. Bonds4

About tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate

tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate (PubChem CID 167578408) has the molecular formula C36H40N4O9 and a molecular weight of 672.74 g/mol. Its IUPAC name is tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate
PubChem CID167578408
Molecular FormulaC36H40N4O9
Molecular Weight672.74 g/mol
Exact Mass672.28
IUPAC Nametert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C\c1cccc2ccn(C(=O)OC(C)(C)C)c12.COC(=O)CC#N.COc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H18N2O4.C14H17NO3.C4H5NO2/c1-18(2,3)24-17(22)20-9-8-12-6-5-7-13(15(12)20)10-14(11-19)16(21)23-4;1-14(2,3)18-13(16)15-9-8-10-6-5-7-11(17-4)12(10)15;1-7-4(6)2-3-5/h5-10H,1-4H3;5-9H,1-4H3;2H2,1H3/b14-10-;;
InChIKeyGVNAVNCCHLPZOO-UFMFWQRBSA-N
XLogP7.01
TPSA171.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate?
The IUPAC name of tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate (CID 167578408) is tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate.
What is the SMILES notation for tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate?
The canonical SMILES for tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate is COC(=O)/C(C#N)=C\c1cccc2ccn(C(=O)OC(C)(C)C)c12.COC(=O)CC#N.COc1cccc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate?
The InChIKey is GVNAVNCCHLPZOO-UFMFWQRBSA-N. The full InChI is InChI=1S/C18H18N2O4.C14H17NO3.C4H5NO2/c1-18(2,3)24-17(22)20-9-8-12-6-5-7-13(15(12)20)10-14(11-19)16(21)23-4;1-14(2,3)18-13(16)15-9-8-10-6-5-7-11(17-4)12(10)15;1-7-4(6)2-3-5/h5-10H,1-4H3;5-9H,1-4H3;2H2,1H3/b14-10-;;.
What are the key properties of tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate?
tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate has a molecular weight of 672.74 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]indole-1-carboxylate;tert-butyl 7-methoxyindole-1-carboxylate;methyl 2-cyanoacetate is sourced from PubChem (CID 167578408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).