2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine

C18H15FN2O — CID 70844327

IUPAC2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine
SMILESCOc1ccc2c(N)c(C#Cc3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C18H15FN2O/c1-21-16(10-5-12-3-6-13(19)7-4-12)18(20)15-9-8-14(22-2)11-17(15)21/h3-4,6-9,11H,20H2,1-2H3
InChIKeyATSGRYQAOKKSBQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.31
Rot. Bonds1

About 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine

2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine (PubChem CID 70844327) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine
PubChem CID70844327
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine
SMILESCOc1ccc2c(N)c(C#Cc3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C18H15FN2O/c1-21-16(10-5-12-3-6-13(19)7-4-12)18(20)15-9-8-14(22-2)11-17(15)21/h3-4,6-9,11H,20H2,1-2H3
InChIKeyATSGRYQAOKKSBQ-UHFFFAOYSA-N
XLogP3.31
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine (CID 70844327) is 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine is COc1ccc2c(N)c(C#Cc3ccc(F)cc3)n(C)c2c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine?
The InChIKey is ATSGRYQAOKKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-21-16(10-5-12-3-6-13(19)7-4-12)18(20)15-9-8-14(22-2)11-17(15)21/h3-4,6-9,11H,20H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine?
2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine has a molecular weight of 294.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindol-3-amine is sourced from PubChem (CID 70844327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).