ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate

C16H21N3O2 — CID 658192

IUPACethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC
InChIInChI=1S/C16H21N3O2/c1-4-19(5-2)11-17-14-12-9-7-8-10-13(12)18-15(14)16(20)21-6-3/h7-11,18H,4-6H2,1-3H3/b17-11+
InChIKeyRIPIXEMEUCBEBX-GZTJUZNOSA-N
MW287.36 g/mol
LogP3.35
Rot. Bonds6

About ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate

ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate (PubChem CID 658192) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate
PubChem CID658192
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC
InChIInChI=1S/C16H21N3O2/c1-4-19(5-2)11-17-14-12-9-7-8-10-13(12)18-15(14)16(20)21-6-3/h7-11,18H,4-6H2,1-3H3/b17-11+
InChIKeyRIPIXEMEUCBEBX-GZTJUZNOSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate (CID 658192) is ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC.
What is the InChIKey of ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate?
The InChIKey is RIPIXEMEUCBEBX-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-19(5-2)11-17-14-12-9-7-8-10-13(12)18-15(14)16(20)21-6-3/h7-11,18H,4-6H2,1-3H3/b17-11+.
What are the key properties of ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate?
ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethylaminomethylideneamino)-1H-indole-2-carboxylate is sourced from PubChem (CID 658192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).