2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile

C18H15F2N3O — CID 25051495

IUPAC2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C18H15F2N3O/c1-2-23-16-9-13(24-18(19)20)7-8-14(16)15(10-21)17(23)11-3-5-12(22)6-4-11/h3-9,18H,2,22H2,1H3
InChIKeyQBZONQSSMBRYMB-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.38
Rot. Bonds4

About 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile

2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile (PubChem CID 25051495) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
PubChem CID25051495
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C18H15F2N3O/c1-2-23-16-9-13(24-18(19)20)7-8-14(16)15(10-21)17(23)11-3-5-12(22)6-4-11/h3-9,18H,2,22H2,1H3
InChIKeyQBZONQSSMBRYMB-UHFFFAOYSA-N
XLogP4.38
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The IUPAC name of 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile (CID 25051495) is 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile.
What is the SMILES notation for 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The canonical SMILES for 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile is CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC(F)F)cc21.
What is the InChIKey of 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The InChIKey is QBZONQSSMBRYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-2-23-16-9-13(24-18(19)20)7-8-14(16)15(10-21)17(23)11-3-5-12(22)6-4-11/h3-9,18H,2,22H2,1H3.
What are the key properties of 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile has a molecular weight of 327.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-(difluoromethoxy)-1-ethylindole-3-carbonitrile is sourced from PubChem (CID 25051495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).