diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate

C18H22N2O4 — CID 3954380

IUPACdiethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c(C)c(C)[nH]c12)C(=O)OCC
InChIInChI=1S/C18H22N2O4/c1-5-23-17(21)14(18(22)24-6-2)10-19-15-9-7-8-13-11(3)12(4)20-16(13)15/h7-10,19-20H,5-6H2,1-4H3
InChIKeyYXQWNEKBQOSSCG-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.21
Rot. Bonds6

About diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate

diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate (PubChem CID 3954380) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
PubChem CID3954380
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namediethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c(C)c(C)[nH]c12)C(=O)OCC
InChIInChI=1S/C18H22N2O4/c1-5-23-17(21)14(18(22)24-6-2)10-19-15-9-7-8-13-11(3)12(4)20-16(13)15/h7-10,19-20H,5-6H2,1-4H3
InChIKeyYXQWNEKBQOSSCG-UHFFFAOYSA-N
XLogP3.21
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethyl-1H-indol-7-yl)formamide
CID 174861152
ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
CID 5176579
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
CID 2779387
ethyl 2-(2,3-dimethyl-1H-indol-7-yl)-2-hydroxyacetate
CID 117370501
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
CID 13060472
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate (CID 3954380) is diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc2c(C)c(C)[nH]c12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate?
The InChIKey is YXQWNEKBQOSSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-23-17(21)14(18(22)24-6-2)10-19-15-9-7-8-13-11(3)12(4)20-16(13)15/h7-10,19-20H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate has a molecular weight of 330.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 3954380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).