ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate

C23H22N4O2 — CID 170077241

IUPACethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4ccncc34)ccc12
InChIInChI=1S/C23H22N4O2/c1-3-29-23(28)22-18-8-7-16(11-20(18)27(2)21(22)13-26-14-24)17-6-4-5-15-9-10-25-12-19(15)17/h4-12,14H,3,13H2,1-2H3,(H2,24,26)
InChIKeyGDMZCVXHMVFMRV-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate (PubChem CID 170077241) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
PubChem CID170077241
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Nameethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4ccncc34)ccc12
InChIInChI=1S/C23H22N4O2/c1-3-29-23(28)22-18-8-7-16(11-20(18)27(2)21(22)13-26-14-24)17-6-4-5-15-9-10-25-12-19(15)17/h4-12,14H,3,13H2,1-2H3,(H2,24,26)
InChIKeyGDMZCVXHMVFMRV-UHFFFAOYSA-N
XLogP4.06
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
CID 170077280
ethyl 2-[(aminomethylideneamino)methyl]-6-(3-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077353
ethyl 2-(aminomethyl)-6-(8-chloronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170075614
ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077674
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 2-(aminomethyl)-6-(3,5-dimethylnaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170074905
ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
CID 170073366
ethyl 2-isoquinolin-7-yl-6-methylbenzoate
CID 23597517
ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
CID 163985158
ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
CID 71033051
ethyl 1-acetyl-2-hydroxypyrrolo[2,3-c]pyridine-3-carboxylate
CID 135780320
1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone
CID 103143932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate (CID 170077241) is ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate is CCOC(=O)c1c(C/N=C/N)n(C)c2cc(-c3cccc4ccncc34)ccc12.
What is the InChIKey of ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate?
The InChIKey is GDMZCVXHMVFMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-3-29-23(28)22-18-8-7-16(11-20(18)27(2)21(22)13-26-14-24)17-6-4-5-15-9-10-25-12-19(15)17/h4-12,14H,3,13H2,1-2H3,(H2,24,26).
What are the key properties of ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate?
ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate is sourced from PubChem (CID 170077241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).