[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate

C18H12BrFN2O2 — CID 171077967

IUPAC[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(c1cccc(C#N)c1)c1c(F)cc2[nH]ccc2c1Br
InChIInChI=1S/C18H12BrFN2O2/c1-10(23)24-18(12-4-2-3-11(7-12)9-21)16-14(20)8-15-13(17(16)19)5-6-22-15/h2-8,18,22H,1H3
InChIKeyTWVZDHVPCMRYIK-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.59
Rot. Bonds3

About [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate

[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate (PubChem CID 171077967) has the molecular formula C18H12BrFN2O2 and a molecular weight of 387.21 g/mol. Its IUPAC name is [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate.

Molecular Properties

Compound Name[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate
PubChem CID171077967
Molecular FormulaC18H12BrFN2O2
Molecular Weight387.21 g/mol
Exact Mass386.01
IUPAC Name[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(c1cccc(C#N)c1)c1c(F)cc2[nH]ccc2c1Br
InChIInChI=1S/C18H12BrFN2O2/c1-10(23)24-18(12-4-2-3-11(7-12)9-21)16-14(20)8-15-13(17(16)19)5-6-22-15/h2-8,18,22H,1H3
InChIKeyTWVZDHVPCMRYIK-UHFFFAOYSA-N
XLogP4.59
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 99850511
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481111
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate
CID 171771319
acetic acid;1H-indole-6-carbonitrile
CID 175244295
CID 155684922
CID 155684922
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile
CID 171077193
2-(3-cyanophenyl)-2-(4-fluoroanilino)acetamide
CID 61005173

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate?
The IUPAC name of [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate (CID 171077967) is [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate.
What is the SMILES notation for [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate?
The canonical SMILES for [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate is CC(=O)OC(c1cccc(C#N)c1)c1c(F)cc2[nH]ccc2c1Br.
What is the InChIKey of [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate?
The InChIKey is TWVZDHVPCMRYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O2/c1-10(23)24-18(12-4-2-3-11(7-12)9-21)16-14(20)8-15-13(17(16)19)5-6-22-15/h2-8,18,22H,1H3.
What are the key properties of [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate?
[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate has a molecular weight of 387.21 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate is sourced from PubChem (CID 171077967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).