ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate

C24H23FN4O2 — CID 170071758

IUPACethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)n(C)c2cc(-c3cccc4cccc(F)c34)ccc12
InChIInChI=1S/C24H23FN4O2/c1-3-31-23(30)22-17-11-10-15(12-19(17)29(2)20(22)13-28-24(26)27)16-8-4-6-14-7-5-9-18(25)21(14)16/h4-12H,3,13H2,1-2H3,(H4,26,27,28)
InChIKeyDKCVQKJAJFFCAQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate

ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate (PubChem CID 170071758) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
PubChem CID170071758
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Nameethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)n(C)c2cc(-c3cccc4cccc(F)c34)ccc12
InChIInChI=1S/C24H23FN4O2/c1-3-31-23(30)22-17-11-10-15(12-19(17)29(2)20(22)13-28-24(26)27)16-8-4-6-14-7-5-9-18(25)21(14)16/h4-12H,3,13H2,1-2H3,(H4,26,27,28)
InChIKeyDKCVQKJAJFFCAQ-UHFFFAOYSA-N
XLogP4.09
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate (CID 170071758) is ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate is CCOC(=O)c1c(CN=C(N)N)n(C)c2cc(-c3cccc4cccc(F)c34)ccc12.
What is the InChIKey of ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The InChIKey is DKCVQKJAJFFCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-3-31-23(30)22-17-11-10-15(12-19(17)29(2)20(22)13-28-24(26)27)16-8-4-6-14-7-5-9-18(25)21(14)16/h4-12H,3,13H2,1-2H3,(H4,26,27,28).
What are the key properties of ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(diaminomethylideneamino)methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 170071758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).