diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate

C20H26N2O4 — CID 67235939

IUPACdiethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC3(CN)CCC3)c2c1
InChIInChI=1S/C20H26N2O4/c1-3-25-18(23)15-7-6-14-10-17(19(24)26-4-2)22(16(14)11-15)13-20(12-21)8-5-9-20/h6-7,10-11H,3-5,8-9,12-13,21H2,1-2H3
InChIKeyNACDTLSTDGRPCJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.12
Rot. Bonds7

About diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate

diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate (PubChem CID 67235939) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
PubChem CID67235939
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namediethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC3(CN)CCC3)c2c1
InChIInChI=1S/C20H26N2O4/c1-3-25-18(23)15-7-6-14-10-17(19(24)26-4-2)22(16(14)11-15)13-20(12-21)8-5-9-20/h6-7,10-11H,3-5,8-9,12-13,21H2,1-2H3
InChIKeyNACDTLSTDGRPCJ-UHFFFAOYSA-N
XLogP3.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate?
The IUPAC name of diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate (CID 67235939) is diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC3(CN)CCC3)c2c1.
What is the InChIKey of diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate?
The InChIKey is NACDTLSTDGRPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-25-18(23)15-7-6-14-10-17(19(24)26-4-2)22(16(14)11-15)13-20(12-21)8-5-9-20/h6-7,10-11H,3-5,8-9,12-13,21H2,1-2H3.
What are the key properties of diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate?
diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate is sourced from PubChem (CID 67235939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).