3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole

C17H12BrF2N — CID 172643218

IUPAC3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole
SMILESCn1cc(C(=C(F)F)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H12BrF2N/c1-21-10-14(13-4-2-3-5-15(13)21)16(17(19)20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyCKKOSTMPFSPWBG-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.60
Rot. Bonds2

About 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole

3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole (PubChem CID 172643218) has the molecular formula C17H12BrF2N and a molecular weight of 348.19 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole
PubChem CID172643218
Molecular FormulaC17H12BrF2N
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole
SMILESCn1cc(C(=C(F)F)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H12BrF2N/c1-21-10-14(13-4-2-3-5-15(13)21)16(17(19)20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyCKKOSTMPFSPWBG-UHFFFAOYSA-N
XLogP5.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylindole
CID 11781
1-Phenyl-1H-indole
CID 182029
1-methyl-N,N-dimethyltryptamine
CID 25927
[2-(3-Benzyl-indol-1-yl)-ethyl]-dimethyl-amine
CID 20722800
1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
2-(6-bromo-1H-indol-3-yl)ethanamine
CID 180714
1-Benzylindole
CID 96913
3,6-Dibromo-9-ethylcarbazole
CID 631855
9-(4-Bromophenyl)carbazole
CID 22361390
1,3-Dimethylindole
CID 70130

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole?
The IUPAC name of 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole (CID 172643218) is 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole.
What is the SMILES notation for 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole?
The canonical SMILES for 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole is Cn1cc(C(=C(F)F)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole?
The InChIKey is CKKOSTMPFSPWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2N/c1-21-10-14(13-4-2-3-5-15(13)21)16(17(19)20)11-6-8-12(18)9-7-11/h2-10H,1H3.
What are the key properties of 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole?
3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole has a molecular weight of 348.19 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-2,2-difluoroethenyl]-1-methylindole is sourced from PubChem (CID 172643218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).