ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate

C15H18ClN3O4 — CID 14293798

IUPACethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(/N=C(\N)CCl)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C15H18ClN3O4/c1-4-23-15(20)13-8-5-10(21-2)11(22-3)6-9(8)18-14(13)19-12(17)7-16/h5-6,18H,4,7H2,1-3H3,(H2,17,19)
InChIKeyYEFYMMLMYBNMCG-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate

ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate (PubChem CID 14293798) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate
PubChem CID14293798
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Nameethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(/N=C(\N)CCl)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C15H18ClN3O4/c1-4-23-15(20)13-8-5-10(21-2)11(22-3)6-9(8)18-14(13)19-12(17)7-16/h5-6,18H,4,7H2,1-3H3,(H2,17,19)
InChIKeyYEFYMMLMYBNMCG-UHFFFAOYSA-N
XLogP2.59
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
2-chloro-N'-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethanimidamide
CID 169368516
2-hydroxy-5,6-dimethoxy-1H-indole-3-carboxamide
CID 174277153
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
ethyl 4-chloro-6,7-dimethoxycinnoline-3-carboxylate
CID 67083777
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate
CID 140973256
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
CID 20885070
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
diethyl 1-hydroxy-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 152610053
[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate (CID 14293798) is ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate is CCOC(=O)c1c(/N=C(\N)CCl)[nH]c2cc(OC)c(OC)cc12.
What is the InChIKey of ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate?
The InChIKey is YEFYMMLMYBNMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-4-23-15(20)13-8-5-10(21-2)11(22-3)6-9(8)18-14(13)19-12(17)7-16/h5-6,18H,4,7H2,1-3H3,(H2,17,19).
What are the key properties of ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate?
ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-(1-amino-2-chloroethylidene)amino]-5,6-dimethoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 14293798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).