ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate

C21H24N2O2 — CID 15979366

IUPACethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(C)(C)C)ccc2n1Cc1ccccn1
InChIInChI=1S/C21H24N2O2/c1-5-25-20(24)19-13-15-12-16(21(2,3)4)9-10-18(15)23(19)14-17-8-6-7-11-22-17/h6-13H,5,14H2,1-4H3
InChIKeyAIEKPRYDYGIXTL-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.56
Rot. Bonds4

About ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate

ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate (PubChem CID 15979366) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate
PubChem CID15979366
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nameethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(C)(C)C)ccc2n1Cc1ccccn1
InChIInChI=1S/C21H24N2O2/c1-5-25-20(24)19-13-15-12-16(21(2,3)4)9-10-18(15)23(19)14-17-8-6-7-11-22-17/h6-13H,5,14H2,1-4H3
InChIKeyAIEKPRYDYGIXTL-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-fluoro-1-[(3-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979106
5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
CID 175952620
ethyl 9-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187131
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
CID 68714563
ethyl 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carboxylate
CID 58307058
ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 150258197
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 1,4-dimethyl-7-(pyridin-2-ylmethoxy)indole-2-carboxylate
CID 21194412

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate (CID 15979366) is ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C(C)(C)C)ccc2n1Cc1ccccn1.
What is the InChIKey of ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The InChIKey is AIEKPRYDYGIXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-5-25-20(24)19-13-15-12-16(21(2,3)4)9-10-18(15)23(19)14-17-8-6-7-11-22-17/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 15979366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).