(5-cyano-1H-indol-3-yl) 3-methylbutanoate

C14H14N2O2 — CID 174468857

IUPAC(5-cyano-1H-indol-3-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2O2/c1-9(2)5-14(17)18-13-8-16-12-4-3-10(7-15)6-11(12)13/h3-4,6,8-9,16H,5H2,1-2H3
InChIKeyRKAZVXPIIYVOJS-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.99
Rot. Bonds3

About (5-cyano-1H-indol-3-yl) 3-methylbutanoate

(5-cyano-1H-indol-3-yl) 3-methylbutanoate (PubChem CID 174468857) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (5-cyano-1H-indol-3-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(5-cyano-1H-indol-3-yl) 3-methylbutanoate
PubChem CID174468857
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(5-cyano-1H-indol-3-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2O2/c1-9(2)5-14(17)18-13-8-16-12-4-3-10(7-15)6-11(12)13/h3-4,6,8-9,16H,5H2,1-2H3
InChIKeyRKAZVXPIIYVOJS-UHFFFAOYSA-N
XLogP2.99
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The IUPAC name of (5-cyano-1H-indol-3-yl) 3-methylbutanoate (CID 174468857) is (5-cyano-1H-indol-3-yl) 3-methylbutanoate.
What is the SMILES notation for (5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The canonical SMILES for (5-cyano-1H-indol-3-yl) 3-methylbutanoate is CC(C)CC(=O)Oc1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of (5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The InChIKey is RKAZVXPIIYVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9(2)5-14(17)18-13-8-16-12-4-3-10(7-15)6-11(12)13/h3-4,6,8-9,16H,5H2,1-2H3.
What are the key properties of (5-cyano-1H-indol-3-yl) 3-methylbutanoate?
(5-cyano-1H-indol-3-yl) 3-methylbutanoate has a molecular weight of 242.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1H-indol-3-yl) 3-methylbutanoate is sourced from PubChem (CID 174468857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).