2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid

C19H17N3O2 — CID 46199036

IUPAC2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid
SMILESCC(C)Cn1ccc2cc(-c3cc(C(=O)O)ccn3)cc(C#N)c21
InChIInChI=1S/C19H17N3O2/c1-12(2)11-22-6-4-13-7-15(8-16(10-20)18(13)22)17-9-14(19(23)24)3-5-21-17/h3-9,12H,11H2,1-2H3,(H,23,24)
InChIKeyGBHBEGFTOXXFMY-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.93
Rot. Bonds4

About 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid

2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid (PubChem CID 46199036) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid
PubChem CID46199036
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid
SMILESCC(C)Cn1ccc2cc(-c3cc(C(=O)O)ccn3)cc(C#N)c21
InChIInChI=1S/C19H17N3O2/c1-12(2)11-22-6-4-13-7-15(8-16(10-20)18(13)22)17-9-14(19(23)24)3-5-21-17/h3-9,12H,11H2,1-2H3,(H,23,24)
InChIKeyGBHBEGFTOXXFMY-UHFFFAOYSA-N
XLogP3.93
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid (CID 46199036) is 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid is CC(C)Cn1ccc2cc(-c3cc(C(=O)O)ccn3)cc(C#N)c21.
What is the InChIKey of 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is GBHBEGFTOXXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12(2)11-22-6-4-13-7-15(8-16(10-20)18(13)22)17-9-14(19(23)24)3-5-21-17/h3-9,12H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid?
2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 46199036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).