1-butyl-3-propanoylindole-5-carbonitrile

C16H18N2O — CID 138453867

IUPAC1-butyl-3-propanoylindole-5-carbonitrile
SMILESCCCCn1cc(C(=O)CC)c2cc(C#N)ccc21
InChIInChI=1S/C16H18N2O/c1-3-5-8-18-11-14(16(19)4-2)13-9-12(10-17)6-7-15(13)18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyGSGZQFZXIPIVDE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.91
Rot. Bonds5

About 1-butyl-3-propanoylindole-5-carbonitrile

1-butyl-3-propanoylindole-5-carbonitrile (PubChem CID 138453867) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-butyl-3-propanoylindole-5-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-propanoylindole-5-carbonitrile
PubChem CID138453867
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-butyl-3-propanoylindole-5-carbonitrile
SMILESCCCCn1cc(C(=O)CC)c2cc(C#N)ccc21
InChIInChI=1S/C16H18N2O/c1-3-5-8-18-11-14(16(19)4-2)13-9-12(10-17)6-7-15(13)18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyGSGZQFZXIPIVDE-UHFFFAOYSA-N
XLogP3.91
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propanoylindole-5-carbonitrile?
The IUPAC name of 1-butyl-3-propanoylindole-5-carbonitrile (CID 138453867) is 1-butyl-3-propanoylindole-5-carbonitrile.
What is the SMILES notation for 1-butyl-3-propanoylindole-5-carbonitrile?
The canonical SMILES for 1-butyl-3-propanoylindole-5-carbonitrile is CCCCn1cc(C(=O)CC)c2cc(C#N)ccc21.
What is the InChIKey of 1-butyl-3-propanoylindole-5-carbonitrile?
The InChIKey is GSGZQFZXIPIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-5-8-18-11-14(16(19)4-2)13-9-12(10-17)6-7-15(13)18/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 1-butyl-3-propanoylindole-5-carbonitrile?
1-butyl-3-propanoylindole-5-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propanoylindole-5-carbonitrile is sourced from PubChem (CID 138453867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).