2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile

C18H16FN3O — CID 25051661

IUPAC2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C18H16FN3O/c1-3-22-17-9-12(23-2)5-6-13(17)14(10-20)18(22)11-4-7-16(21)15(19)8-11/h4-9H,3,21H2,1-2H3
InChIKeyYTXNFAXSYGOPGC-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile

2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile (PubChem CID 25051661) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile
PubChem CID25051661
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESCCn1c(-c2ccc(N)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C18H16FN3O/c1-3-22-17-9-12(23-2)5-6-13(17)14(10-20)18(22)11-4-7-16(21)15(19)8-11/h4-9H,3,21H2,1-2H3
InChIKeyYTXNFAXSYGOPGC-UHFFFAOYSA-N
XLogP3.93
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.93
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-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile (CID 25051661) is 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile is CCn1c(-c2ccc(N)c(F)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile?
The InChIKey is YTXNFAXSYGOPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-3-22-17-9-12(23-2)5-6-13(17)14(10-20)18(22)11-4-7-16(21)15(19)8-11/h4-9H,3,21H2,1-2H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile?
2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile has a molecular weight of 309.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 25051661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).