[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate

C21H19N3O5 — CID 46543094

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCC(=O)N(CC#N)c3ccccc3)cc2c1
InChIInChI=1S/C21H19N3O5/c1-27-16-10-14-11-17(23-20(14)18(12-16)28-2)21(26)29-13-19(25)24(9-8-22)15-6-4-3-5-7-15/h3-7,10-12,23H,9,13H2,1-2H3
InChIKeyFXAAAAHURRTNND-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.90
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 46543094) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID46543094
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCC(=O)N(CC#N)c3ccccc3)cc2c1
InChIInChI=1S/C21H19N3O5/c1-27-16-10-14-11-17(23-20(14)18(12-16)28-2)21(26)29-13-19(25)24(9-8-22)15-6-4-3-5-7-15/h3-7,10-12,23H,9,13H2,1-2H3
InChIKeyFXAAAAHURRTNND-UHFFFAOYSA-N
XLogP2.90
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46531872
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
5,7-dimethoxy-1H-indole-2-carboxylic acid
CID 7131354
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616387
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate
CID 165348341

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 46543094) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OCC(=O)N(CC#N)c3ccccc3)cc2c1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is FXAAAAHURRTNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-27-16-10-14-11-17(23-20(14)18(12-16)28-2)21(26)29-13-19(25)24(9-8-22)15-6-4-3-5-7-15/h3-7,10-12,23H,9,13H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 46543094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).