1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid

C20H19N3O2 — CID 127049673

IUPAC1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cn1
InChIInChI=1S/C20H19N3O2/c1-20(2,3)18-7-5-14(11-22-18)12-23-16-8-13(10-21)4-6-15(16)9-17(23)19(24)25/h4-9,11H,12H2,1-3H3,(H,24,25)
InChIKeyOEEPSAQWSXUOTH-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.95
Rot. Bonds3

About 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid

1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid (PubChem CID 127049673) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid
PubChem CID127049673
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cn1
InChIInChI=1S/C20H19N3O2/c1-20(2,3)18-7-5-14(11-22-18)12-23-16-8-13(10-21)4-6-15(16)9-17(23)19(24)25/h4-9,11H,12H2,1-3H3,(H,24,25)
InChIKeyOEEPSAQWSXUOTH-UHFFFAOYSA-N
XLogP3.95
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid?
The IUPAC name of 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid (CID 127049673) is 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid?
The canonical SMILES for 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cn1.
What is the InChIKey of 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid?
The InChIKey is OEEPSAQWSXUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-20(2,3)18-7-5-14(11-22-18)12-23-16-8-13(10-21)4-6-15(16)9-17(23)19(24)25/h4-9,11H,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid?
1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid is sourced from PubChem (CID 127049673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).