ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate

C24H25N3O2 — CID 170077674

IUPACethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2ccc(C3=CCCc4ccccc43)cc12
InChIInChI=1S/C24H25N3O2/c1-3-29-24(28)23-20-13-17(11-12-21(20)27(2)22(23)14-26-15-25)19-10-6-8-16-7-4-5-9-18(16)19/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H2,25,26)
InChIKeyGKUCVDCDHLCCFJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate

ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate (PubChem CID 170077674) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
PubChem CID170077674
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Nameethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C/N=C/N)n(C)c2ccc(C3=CCCc4ccccc43)cc12
InChIInChI=1S/C24H25N3O2/c1-3-29-24(28)23-20-13-17(11-12-21(20)27(2)22(23)14-26-15-25)19-10-6-8-16-7-4-5-9-18(16)19/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H2,25,26)
InChIKeyGKUCVDCDHLCCFJ-UHFFFAOYSA-N
XLogP4.22
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.22
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]-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-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
CID 170077241
ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
CID 170077347
ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
CID 163985158
ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
CID 170071517
ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
CID 170076574
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate (CID 170077674) is ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate is CCOC(=O)c1c(C/N=C/N)n(C)c2ccc(C3=CCCc4ccccc43)cc12.
What is the InChIKey of ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The InChIKey is GKUCVDCDHLCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-3-29-24(28)23-20-13-17(11-12-21(20)27(2)22(23)14-26-15-25)19-10-6-8-16-7-4-5-9-18(16)19/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H2,25,26).
What are the key properties of ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate?
ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.22, 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]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 170077674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).