ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate

C14H18N4O2 — CID 140973256

IUPACethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(N=C(N)N)[nH]c2cccc(CC)c12
InChIInChI=1S/C14H18N4O2/c1-3-8-6-5-7-9-10(8)11(13(19)20-4-2)12(17-9)18-14(15)16/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18)
InChIKeyXJZJBLQWOOSAJU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate

ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate (PubChem CID 140973256) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate
PubChem CID140973256
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(N=C(N)N)[nH]c2cccc(CC)c12
InChIInChI=1S/C14H18N4O2/c1-3-8-6-5-7-9-10(8)11(13(19)20-4-2)12(17-9)18-14(15)16/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18)
InChIKeyXJZJBLQWOOSAJU-UHFFFAOYSA-N
XLogP1.81
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
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 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate (CID 140973256) is ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate is CCOC(=O)c1c(N=C(N)N)[nH]c2cccc(CC)c12.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate?
The InChIKey is XJZJBLQWOOSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-8-6-5-7-9-10(8)11(13(19)20-4-2)12(17-9)18-14(15)16/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18).
What are the key properties of ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate?
ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate is sourced from PubChem (CID 140973256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).