ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate

C15H20N2O3 — CID 907671

IUPACethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C
InChIInChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3
InChIKeyQLIOOHNAOUXZGF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.41
Rot. Bonds5

About ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate

ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 907671) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
PubChem CID907671
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C
InChIInChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3
InChIKeyQLIOOHNAOUXZGF-UHFFFAOYSA-N
XLogP2.41
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium
CID 23244765
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate (CID 907671) is ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C.
What is the InChIKey of ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is QLIOOHNAOUXZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3.
What are the key properties of ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 907671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).