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

C20H26N4O2 — CID 163985158

IUPACethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)n(C)c2cc(C3=CCCCC3)ccc12
InChIInChI=1S/C20H26N4O2/c1-3-26-19(25)18-15-10-9-14(13-7-5-4-6-8-13)11-16(15)24(2)17(18)12-23-20(21)22/h7,9-11H,3-6,8,12H2,1-2H3,(H4,21,22,23)
InChIKeyTVQLTGSAOBANMV-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.09
Rot. Bonds5

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

ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate (PubChem CID 163985158) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
PubChem CID163985158
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nameethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN=C(N)N)n(C)c2cc(C3=CCCCC3)ccc12
InChIInChI=1S/C20H26N4O2/c1-3-26-19(25)18-15-10-9-14(13-7-5-4-6-8-13)11-16(15)24(2)17(18)12-23-20(21)22/h7,9-11H,3-6,8,12H2,1-2H3,(H4,21,22,23)
InChIKeyTVQLTGSAOBANMV-UHFFFAOYSA-N
XLogP3.09
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.09
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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Related Compounds

ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
CID 170077280
ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
CID 170076574
ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate
CID 135060021
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate
CID 170071670
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-(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-(aminomethyl)-6-(3,5-dimethylnaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170074905
ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
CID 170071517

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate (CID 163985158) is ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate is CCOC(=O)c1c(CN=C(N)N)n(C)c2cc(C3=CCCCC3)ccc12.
What is the InChIKey of ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate?
The InChIKey is TVQLTGSAOBANMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-26-19(25)18-15-10-9-14(13-7-5-4-6-8-13)11-16(15)24(2)17(18)12-23-20(21)22/h7,9-11H,3-6,8,12H2,1-2H3,(H4,21,22,23).
What are the key properties of ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate?
ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 163985158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).