1-(4-ethoxybenzoyl)indole-3-carbonitrile

C18H14N2O2 — CID 91689445

IUPAC1-(4-ethoxybenzoyl)indole-3-carbonitrile
SMILESCCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1
InChIInChI=1S/C18H14N2O2/c1-2-22-15-9-7-13(8-10-15)18(21)20-12-14(11-19)16-5-3-4-6-17(16)20/h3-10,12H,2H2,1H3
InChIKeyPVTMESUBBDTFNO-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-ethoxybenzoyl)indole-3-carbonitrile

1-(4-ethoxybenzoyl)indole-3-carbonitrile (PubChem CID 91689445) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(4-ethoxybenzoyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-ethoxybenzoyl)indole-3-carbonitrile
PubChem CID91689445
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name1-(4-ethoxybenzoyl)indole-3-carbonitrile
SMILESCCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1
InChIInChI=1S/C18H14N2O2/c1-2-22-15-9-7-13(8-10-15)18(21)20-12-14(11-19)16-5-3-4-6-17(16)20/h3-10,12H,2H2,1H3
InChIKeyPVTMESUBBDTFNO-UHFFFAOYSA-N
XLogP3.60
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybenzoyl)indole-3-carbonitrile?
The IUPAC name of 1-(4-ethoxybenzoyl)indole-3-carbonitrile (CID 91689445) is 1-(4-ethoxybenzoyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(4-ethoxybenzoyl)indole-3-carbonitrile?
The canonical SMILES for 1-(4-ethoxybenzoyl)indole-3-carbonitrile is CCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1.
What is the InChIKey of 1-(4-ethoxybenzoyl)indole-3-carbonitrile?
The InChIKey is PVTMESUBBDTFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-22-15-9-7-13(8-10-15)18(21)20-12-14(11-19)16-5-3-4-6-17(16)20/h3-10,12H,2H2,1H3.
What are the key properties of 1-(4-ethoxybenzoyl)indole-3-carbonitrile?
1-(4-ethoxybenzoyl)indole-3-carbonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybenzoyl)indole-3-carbonitrile is sourced from PubChem (CID 91689445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).