ethyl 5-tert-butyl-1H-indole-2-carboxylate

C15H19NO2 — CID 4714960

IUPACethyl 5-tert-butyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C15H19NO2/c1-5-18-14(17)13-9-10-8-11(15(2,3)4)6-7-12(10)16-13/h6-9,16H,5H2,1-4H3
InChIKeyULMVLLISCAWCMZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.64
Rot. Bonds2

About ethyl 5-tert-butyl-1H-indole-2-carboxylate

ethyl 5-tert-butyl-1H-indole-2-carboxylate (PubChem CID 4714960) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1H-indole-2-carboxylate
PubChem CID4714960
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 5-tert-butyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C15H19NO2/c1-5-18-14(17)13-9-10-8-11(15(2,3)4)6-7-12(10)16-13/h6-9,16H,5H2,1-4H3
InChIKeyULMVLLISCAWCMZ-UHFFFAOYSA-N
XLogP3.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600
ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
CID 18185333
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
CID 21111505

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1H-indole-2-carboxylate (CID 4714960) is ethyl 5-tert-butyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1.
What is the InChIKey of ethyl 5-tert-butyl-1H-indole-2-carboxylate?
The InChIKey is ULMVLLISCAWCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-18-14(17)13-9-10-8-11(15(2,3)4)6-7-12(10)16-13/h6-9,16H,5H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1H-indole-2-carboxylate?
ethyl 5-tert-butyl-1H-indole-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1H-indole-2-carboxylate is sourced from PubChem (CID 4714960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).