ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate

C17H25NO2 — CID 101274715

IUPACethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C)c2ccccc21
InChIInChI=1S/C17H25NO2/c1-6-20-15(19)17(11-16(2,3)4)12-18(5)14-10-8-7-9-13(14)17/h7-10H,6,11-12H2,1-5H3
InChIKeyCJBUHEHUTIXNFJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.37
Rot. Bonds3

About ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate

ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate (PubChem CID 101274715) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate
PubChem CID101274715
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C)c2ccccc21
InChIInChI=1S/C17H25NO2/c1-6-20-15(19)17(11-16(2,3)4)12-18(5)14-10-8-7-9-13(14)17/h7-10H,6,11-12H2,1-5H3
InChIKeyCJBUHEHUTIXNFJ-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate (CID 101274715) is ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate is CCOC(=O)C1(CC(C)(C)C)CN(C)c2ccccc21.
What is the InChIKey of ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate?
The InChIKey is CJBUHEHUTIXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-20-15(19)17(11-16(2,3)4)12-18(5)14-10-8-7-9-13(14)17/h7-10H,6,11-12H2,1-5H3.
What are the key properties of ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate?
ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 101274715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).