ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate

C17H22FN3O2 — CID 657793

IUPACethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=C(\C)N(CC)CC
InChIInChI=1S/C17H22FN3O2/c1-5-21(6-2)11(4)19-15-13-10-12(18)8-9-14(13)20-16(15)17(22)23-7-3/h8-10,20H,5-7H2,1-4H3/b19-11+
InChIKeyJBQYSCXQNBZNOM-YBFXNURJSA-N
MW319.38 g/mol
LogP3.88
Rot. Bonds5

About ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate

ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 657793) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID657793
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nameethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=C(\C)N(CC)CC
InChIInChI=1S/C17H22FN3O2/c1-5-21(6-2)11(4)19-15-13-10-12(18)8-9-14(13)20-16(15)17(22)23-7-3/h8-10,20H,5-7H2,1-4H3/b19-11+
InChIKeyJBQYSCXQNBZNOM-YBFXNURJSA-N
XLogP3.88
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.88
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-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate (CID 657793) is ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=C(\C)N(CC)CC.
What is the InChIKey of ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is JBQYSCXQNBZNOM-YBFXNURJSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-5-21(6-2)11(4)19-15-13-10-12(18)8-9-14(13)20-16(15)17(22)23-7-3/h8-10,20H,5-7H2,1-4H3/b19-11+.
What are the key properties of ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(diethylamino)ethylideneamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 657793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).