2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile

C14H16N2O — CID 102571207

IUPAC2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile
SMILESCCCc1ccc2c(c1)C(CC#N)C(=O)N2C
InChIInChI=1S/C14H16N2O/c1-3-4-10-5-6-13-12(9-10)11(7-8-15)14(17)16(13)2/h5-6,9,11H,3-4,7H2,1-2H3
InChIKeyXKQLVMWLKWOAPD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.61
Rot. Bonds3

About 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile

2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile (PubChem CID 102571207) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile
PubChem CID102571207
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile
SMILESCCCc1ccc2c(c1)C(CC#N)C(=O)N2C
InChIInChI=1S/C14H16N2O/c1-3-4-10-5-6-13-12(9-10)11(7-8-15)14(17)16(13)2/h5-6,9,11H,3-4,7H2,1-2H3
InChIKeyXKQLVMWLKWOAPD-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile (CID 102571207) is 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile is CCCc1ccc2c(c1)C(CC#N)C(=O)N2C.
What is the InChIKey of 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile?
The InChIKey is XKQLVMWLKWOAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-4-10-5-6-13-12(9-10)11(7-8-15)14(17)16(13)2/h5-6,9,11H,3-4,7H2,1-2H3.
What are the key properties of 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile?
2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile is sourced from PubChem (CID 102571207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).