ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate

C16H21N3O2 — CID 651973

IUPACethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
InChIInChI=1S/C16H21N3O2/c1-6-21-16(20)15-14(17-11(3)19(4)5)12-9-10(2)7-8-13(12)18-15/h7-9,18H,6H2,1-5H3/b17-11+
InChIKeyWZCMVJLPLZEZLZ-GZTJUZNOSA-N
MW287.36 g/mol
LogP3.26
Rot. Bonds3

About ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate

ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate (PubChem CID 651973) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
PubChem CID651973
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
InChIInChI=1S/C16H21N3O2/c1-6-21-16(20)15-14(17-11(3)19(4)5)12-9-10(2)7-8-13(12)18-15/h7-9,18H,6H2,1-5H3/b17-11+
InChIKeyWZCMVJLPLZEZLZ-GZTJUZNOSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
CID 90760958
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate (CID 651973) is ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C.
What is the InChIKey of ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate?
The InChIKey is WZCMVJLPLZEZLZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-21-16(20)15-14(17-11(3)19(4)5)12-9-10(2)7-8-13(12)18-15/h7-9,18H,6H2,1-5H3/b17-11+.
What are the key properties of ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate?
ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 651973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).