ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate

C16H21NO2 — CID 70866496

IUPACethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)CC)ccc2cc[nH]c12
InChIInChI=1S/C16H21NO2/c1-5-16(3,4)12-8-7-11-9-10-17-14(11)13(12)15(18)19-6-2/h7-10,17H,5-6H2,1-4H3
InChIKeyBNYLOLBAKMYNET-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.03
Rot. Bonds4

About ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate

ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate (PubChem CID 70866496) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate
PubChem CID70866496
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)CC)ccc2cc[nH]c12
InChIInChI=1S/C16H21NO2/c1-5-16(3,4)12-8-7-11-9-10-17-14(11)13(12)15(18)19-6-2/h7-10,17H,5-6H2,1-4H3
InChIKeyBNYLOLBAKMYNET-UHFFFAOYSA-N
XLogP4.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 133093183
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
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ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate;methane
CID 159675757
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 4-tert-butyl-2-formylfuran-3-carboxylate
CID 165450553
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate?
The IUPAC name of ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate (CID 70866496) is ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate.
What is the SMILES notation for ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate?
The canonical SMILES for ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate is CCOC(=O)c1c(C(C)(C)CC)ccc2cc[nH]c12.
What is the InChIKey of ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate?
The InChIKey is BNYLOLBAKMYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-16(3,4)12-8-7-11-9-10-17-14(11)13(12)15(18)19-6-2/h7-10,17H,5-6H2,1-4H3.
What are the key properties of ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate?
ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate is sourced from PubChem (CID 70866496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).