2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid

C18H15N3O3 — CID 51353129

IUPAC2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid
SMILESCOCCn1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIInChI=1S/C18H15N3O3/c1-24-7-6-21-11-14(10-19)15-8-12(2-3-17(15)21)16-9-13(18(22)23)4-5-20-16/h2-5,8-9,11H,6-7H2,1H3,(H,22,23)
InChIKeyPYMCWBWAULRJHF-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.92
Rot. Bonds5

About 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid

2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid (PubChem CID 51353129) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid
PubChem CID51353129
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid
SMILESCOCCn1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIInChI=1S/C18H15N3O3/c1-24-7-6-21-11-14(10-19)15-8-12(2-3-17(15)21)16-9-13(18(22)23)4-5-20-16/h2-5,8-9,11H,6-7H2,1H3,(H,22,23)
InChIKeyPYMCWBWAULRJHF-UHFFFAOYSA-N
XLogP2.92
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid (CID 51353129) is 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid is COCCn1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21.
What is the InChIKey of 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is PYMCWBWAULRJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-7-6-21-11-14(10-19)15-8-12(2-3-17(15)21)16-9-13(18(22)23)4-5-20-16/h2-5,8-9,11H,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid?
2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 51353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).