methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate

C16H19N3O2 — CID 155401523

IUPACmethyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(N3CC4CC3CN4)ccc12
InChIInChI=1S/C16H19N3O2/c1-18-9-14(16(20)21-2)13-4-3-11(6-15(13)18)19-8-10-5-12(19)7-17-10/h3-4,6,9-10,12,17H,5,7-8H2,1-2H3
InChIKeyDFFSZQZSJXAKTI-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.52
Rot. Bonds2

About methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate

methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate (PubChem CID 155401523) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate
PubChem CID155401523
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(N3CC4CC3CN4)ccc12
InChIInChI=1S/C16H19N3O2/c1-18-9-14(16(20)21-2)13-4-3-11(6-15(13)18)19-8-10-5-12(19)7-17-10/h3-4,6,9-10,12,17H,5,7-8H2,1-2H3
InChIKeyDFFSZQZSJXAKTI-UHFFFAOYSA-N
XLogP1.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate?
The IUPAC name of methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate (CID 155401523) is methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate.
What is the SMILES notation for methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate?
The canonical SMILES for methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2cc(N3CC4CC3CN4)ccc12.
What is the InChIKey of methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate?
The InChIKey is DFFSZQZSJXAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-14(16(20)21-2)13-4-3-11(6-15(13)18)19-8-10-5-12(19)7-17-10/h3-4,6,9-10,12,17H,5,7-8H2,1-2H3.
What are the key properties of methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate?
methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 155401523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).