ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate

C25H25N3O2 — CID 170077280

IUPACethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4c(C)cccc34)ccc12
InChIInChI=1S/C25H25N3O2/c1-4-30-25(29)24-21-12-11-17(13-22(21)28(3)23(24)14-27-15-26)19-9-6-8-18-16(2)7-5-10-20(18)19/h5-13,15H,4,14H2,1-3H3,(H2,26,27)
InChIKeyYJTOSTXFGIPPNR-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.97
Rot. Bonds5

About ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate

ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate (PubChem CID 170077280) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
PubChem CID170077280
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Nameethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4c(C)cccc34)ccc12
InChIInChI=1S/C25H25N3O2/c1-4-30-25(29)24-21-12-11-17(13-22(21)28(3)23(24)14-27-15-26)19-9-6-8-18-16(2)7-5-10-20(18)19/h5-13,15H,4,14H2,1-3H3,(H2,26,27)
InChIKeyYJTOSTXFGIPPNR-UHFFFAOYSA-N
XLogP4.97
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
CID 170077241
ethyl 2-[(aminomethylideneamino)methyl]-6-(3-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077353
ethyl 2-(aminomethyl)-6-(3,5-dimethylnaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170074905
ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077674
ethyl 2-(aminomethyl)-6-(8-chloronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170075614
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
CID 163985158
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
CID 11006182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate?
The IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate (CID 170077280) is ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate is CCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4c(C)cccc34)ccc12.
What is the InChIKey of ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate?
The InChIKey is YJTOSTXFGIPPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-4-30-25(29)24-21-12-11-17(13-22(21)28(3)23(24)14-27-15-26)19-9-6-8-18-16(2)7-5-10-20(18)19/h5-13,15H,4,14H2,1-3H3,(H2,26,27).
What are the key properties of ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate?
ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate is sourced from PubChem (CID 170077280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).