pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate

C19H20N2O2 — CID 166182926

IUPACpyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate
SMILESCC(C)(C)c1ccc2cc(C(=O)OCc3ccncc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)15-5-4-14-10-17(21-16(14)11-15)18(22)23-12-13-6-8-20-9-7-13/h4-11,21H,12H2,1-3H3
InChIKeyBWULVBBLIHASEC-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.22
Rot. Bonds3

About pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate

pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate (PubChem CID 166182926) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate
PubChem CID166182926
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namepyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate
SMILESCC(C)(C)c1ccc2cc(C(=O)OCc3ccncc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)15-5-4-14-10-17(21-16(14)11-15)18(22)23-12-13-6-8-20-9-7-13/h4-11,21H,12H2,1-3H3
InChIKeyBWULVBBLIHASEC-UHFFFAOYSA-N
XLogP4.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-tert-butyl-1H-indole-2-carboxylic acid
CID 5172468
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
6-tert-butyl-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
CID 36995777
(6-tert-butyl-1H-indol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55597469
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
pyridin-2-ylmethyl 1H-indole-2-carboxylate
CID 46558412
2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702552
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
CID 142426033
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate (CID 166182926) is pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate is CC(C)(C)c1ccc2cc(C(=O)OCc3ccncc3)[nH]c2c1.
What is the InChIKey of pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate?
The InChIKey is BWULVBBLIHASEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)15-5-4-14-10-17(21-16(14)11-15)18(22)23-12-13-6-8-20-9-7-13/h4-11,21H,12H2,1-3H3.
What are the key properties of pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate?
pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 6-tert-butyl-1H-indole-2-carboxylate is sourced from PubChem (CID 166182926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).