2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole

C19H19BrFN — CID 18946702

IUPAC2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole
SMILESCCCCn1c(Cc2ccc(Br)cc2)cc2cccc(F)c21
InChIInChI=1S/C19H19BrFN/c1-2-3-11-22-17(12-14-7-9-16(20)10-8-14)13-15-5-4-6-18(21)19(15)22/h4-10,13H,2-3,11-12H2,1H3
InChIKeyQPWCWCANIOIOPA-UHFFFAOYSA-N
MW360.27 g/mol
LogP5.93
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole

2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole (PubChem CID 18946702) has the molecular formula C19H19BrFN and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole
PubChem CID18946702
Molecular FormulaC19H19BrFN
Molecular Weight360.27 g/mol
Exact Mass359.07
IUPAC Name2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole
SMILESCCCCn1c(Cc2ccc(Br)cc2)cc2cccc(F)c21
InChIInChI=1S/C19H19BrFN/c1-2-3-11-22-17(12-14-7-9-16(20)10-8-14)13-15-5-4-6-18(21)19(15)22/h4-10,13H,2-3,11-12H2,1H3
InChIKeyQPWCWCANIOIOPA-UHFFFAOYSA-N
XLogP5.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole (CID 18946702) is 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole is CCCCn1c(Cc2ccc(Br)cc2)cc2cccc(F)c21.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole?
The InChIKey is QPWCWCANIOIOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN/c1-2-3-11-22-17(12-14-7-9-16(20)10-8-14)13-15-5-4-6-18(21)19(15)22/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole?
2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole has a molecular weight of 360.27 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-butyl-7-fluoroindole is sourced from PubChem (CID 18946702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).