ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate

C20H22N2O2 — CID 170077347

IUPACethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNC)n(C)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C20H22N2O2/c1-4-24-20(23)19-16-12-15(14-8-6-5-7-9-14)10-11-17(16)22(3)18(19)13-21-2/h5-12,21H,4,13H2,1-3H3
InChIKeyKNUGJECSGDMXIS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.74
Rot. Bonds5

About ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate

ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate (PubChem CID 170077347) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
PubChem CID170077347
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNC)n(C)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C20H22N2O2/c1-4-24-20(23)19-16-12-15(14-8-6-5-7-9-14)10-11-17(16)22(3)18(19)13-21-2/h5-12,21H,4,13H2,1-3H3
InChIKeyKNUGJECSGDMXIS-UHFFFAOYSA-N
XLogP3.74
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
CID 170071517
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
CID 58327019
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
1-(1,2-dimethyl-5-phenylindol-3-yl)-N-methylmethanamine
CID 82501498
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077674
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate (CID 170077347) is ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate is CCOC(=O)c1c(CNC)n(C)c2ccc(-c3ccccc3)cc12.
What is the InChIKey of ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate?
The InChIKey is KNUGJECSGDMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-24-20(23)19-16-12-15(14-8-6-5-7-9-14)10-11-17(16)22(3)18(19)13-21-2/h5-12,21H,4,13H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate?
ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate is sourced from PubChem (CID 170077347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).