4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole

C20H16FNS — CID 59651596

IUPAC4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole
SMILESCn1cc(Cc2ccc(-c3cccs3)cc2)c2c(F)cccc21
InChIInChI=1S/C20H16FNS/c1-22-13-16(20-17(21)4-2-5-18(20)22)12-14-7-9-15(10-8-14)19-6-3-11-23-19/h2-11,13H,12H2,1H3
InChIKeyBRDDPJUINQFLMI-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.64
Rot. Bonds3

About 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole

4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole (PubChem CID 59651596) has the molecular formula C20H16FNS and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole.

Molecular Properties

Compound Name4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole
PubChem CID59651596
Molecular FormulaC20H16FNS
Molecular Weight321.42 g/mol
Exact Mass321.10
IUPAC Name4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole
SMILESCn1cc(Cc2ccc(-c3cccs3)cc2)c2c(F)cccc21
InChIInChI=1S/C20H16FNS/c1-22-13-16(20-17(21)4-2-5-18(20)22)12-14-7-9-15(10-8-14)19-6-3-11-23-19/h2-11,13H,12H2,1H3
InChIKeyBRDDPJUINQFLMI-UHFFFAOYSA-N
XLogP5.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole?
The IUPAC name of 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole (CID 59651596) is 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole.
What is the SMILES notation for 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole?
The canonical SMILES for 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole is Cn1cc(Cc2ccc(-c3cccs3)cc2)c2c(F)cccc21.
What is the InChIKey of 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole?
The InChIKey is BRDDPJUINQFLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNS/c1-22-13-16(20-17(21)4-2-5-18(20)22)12-14-7-9-15(10-8-14)19-6-3-11-23-19/h2-11,13H,12H2,1H3.
What are the key properties of 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole?
4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole has a molecular weight of 321.42 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]indole is sourced from PubChem (CID 59651596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).