4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile

C16H10BrFN2 — CID 116619751

IUPAC4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(Br)ccc32)c(F)c1
InChIInChI=1S/C16H10BrFN2/c17-14-3-4-16-12(8-14)5-6-20(16)10-13-2-1-11(9-19)7-15(13)18/h1-8H,10H2
InChIKeyUTUDCNPZDCWZEQ-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.46
Rot. Bonds2

About 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile

4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 116619751) has the molecular formula C16H10BrFN2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID116619751
Molecular FormulaC16H10BrFN2
Molecular Weight329.17 g/mol
Exact Mass328.00
IUPAC Name4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(Br)ccc32)c(F)c1
InChIInChI=1S/C16H10BrFN2/c17-14-3-4-16-12(8-14)5-6-20(16)10-13-2-1-11(9-19)7-15(13)18/h1-8H,10H2
InChIKeyUTUDCNPZDCWZEQ-UHFFFAOYSA-N
XLogP4.46
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
(R,S)-1-(5-bromo-1H-indol-1-yl)propan-2-amine
CID 10753358
3,6-Dibromo-9-ethylcarbazole
CID 631855
(Z)-3-(5-bromo-1H-indol-3-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6300106
8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
1-Benzyl-1H-indole-3-carbonitrile
CID 755331
1-Benzyl-5-Bromo-1H-Indole
CID 285756
5-Bromo-1-methyl-1H-indole
CID 285757
9-Benzyl-3-bromo-9H-carbazole
CID 4379666
3-Bromo-9-ethylcarbazole
CID 621080
3,6-Dibromo-9-vinyl-9H-carbazole
CID 631725
3-Bromo-9-vinyl-9H-carbazole
CID 2223688

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile (CID 116619751) is 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(Cn2ccc3cc(Br)ccc32)c(F)c1.
What is the InChIKey of 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is UTUDCNPZDCWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2/c17-14-3-4-16-12(8-14)5-6-20(16)10-13-2-1-11(9-19)7-15(13)18/h1-8H,10H2.
What are the key properties of 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile?
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 329.17 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 116619751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).