ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate

C18H18N2O3 — CID 94949097

IUPACethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccccc3)cc2c1CN
InChIInChI=1S/C18H18N2O3/c1-2-22-18(21)17-15(11-19)14-10-13(8-9-16(14)20-17)23-12-6-4-3-5-7-12/h3-10,20H,2,11,19H2,1H3
InChIKeyZEWIAUKGIQAOIT-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.60
Rot. Bonds5

About ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate

ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate (PubChem CID 94949097) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
PubChem CID94949097
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccccc3)cc2c1CN
InChIInChI=1S/C18H18N2O3/c1-2-22-18(21)17-15(11-19)14-10-13(8-9-16(14)20-17)23-12-6-4-3-5-7-12/h3-10,20H,2,11,19H2,1H3
InChIKeyZEWIAUKGIQAOIT-UHFFFAOYSA-N
XLogP3.60
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium
CID 23244765
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate (CID 94949097) is ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Oc3ccccc3)cc2c1CN.
What is the InChIKey of ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate?
The InChIKey is ZEWIAUKGIQAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-22-18(21)17-15(11-19)14-10-13(8-9-16(14)20-17)23-12-6-4-3-5-7-12/h3-10,20H,2,11,19H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate?
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 94949097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).