6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid

C14H14N2O2 — CID 67468089

IUPAC6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid
SMILESCc1cn(C(C)C)c2cc(C#N)cc(C(=O)O)c12
InChIInChI=1S/C14H14N2O2/c1-8(2)16-7-9(3)13-11(14(17)18)4-10(6-15)5-12(13)16/h4-5,7-8H,1-3H3,(H,17,18)
InChIKeyFZRWPLSGAITXCG-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.10
Rot. Bonds2

About 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid

6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid (PubChem CID 67468089) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid
PubChem CID67468089
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid
SMILESCc1cn(C(C)C)c2cc(C#N)cc(C(=O)O)c12
InChIInChI=1S/C14H14N2O2/c1-8(2)16-7-9(3)13-11(14(17)18)4-10(6-15)5-12(13)16/h4-5,7-8H,1-3H3,(H,17,18)
InChIKeyFZRWPLSGAITXCG-UHFFFAOYSA-N
XLogP3.10
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid?
The IUPAC name of 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid (CID 67468089) is 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid.
What is the SMILES notation for 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid?
The canonical SMILES for 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid is Cc1cn(C(C)C)c2cc(C#N)cc(C(=O)O)c12.
What is the InChIKey of 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid?
The InChIKey is FZRWPLSGAITXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-8(2)16-7-9(3)13-11(14(17)18)4-10(6-15)5-12(13)16/h4-5,7-8H,1-3H3,(H,17,18).
What are the key properties of 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid?
6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid is sourced from PubChem (CID 67468089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).