3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole

C15H8BrF4N — CID 135002342

IUPAC3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole
SMILESCn1cc(-c2c(F)c(F)c(Br)c(F)c2F)c2ccccc21
InChIInChI=1S/C15H8BrF4N/c1-21-6-8(7-4-2-3-5-9(7)21)10-12(17)14(19)11(16)15(20)13(10)18/h2-6H,1H3
InChIKeyMJHHVNFOZYCRFU-UHFFFAOYSA-N
MW358.13 g/mol
LogP5.16
Rot. Bonds1

About 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole

3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole (PubChem CID 135002342) has the molecular formula C15H8BrF4N and a molecular weight of 358.13 g/mol. Its IUPAC name is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole.

Molecular Properties

Compound Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole
PubChem CID135002342
Molecular FormulaC15H8BrF4N
Molecular Weight358.13 g/mol
Exact Mass356.98
IUPAC Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole
SMILESCn1cc(-c2c(F)c(F)c(Br)c(F)c2F)c2ccccc21
InChIInChI=1S/C15H8BrF4N/c1-21-6-8(7-4-2-3-5-9(7)21)10-12(17)14(19)11(16)15(20)13(10)18/h2-6H,1H3
InChIKeyMJHHVNFOZYCRFU-UHFFFAOYSA-N
XLogP5.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.13
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1,3-Dimethylindole
CID 70130
7-Ethyl-N-methylindole
CID 20277625

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole?
The IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole (CID 135002342) is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole.
What is the SMILES notation for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole?
The canonical SMILES for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole is Cn1cc(-c2c(F)c(F)c(Br)c(F)c2F)c2ccccc21.
What is the InChIKey of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole?
The InChIKey is MJHHVNFOZYCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF4N/c1-21-6-8(7-4-2-3-5-9(7)21)10-12(17)14(19)11(16)15(20)13(10)18/h2-6H,1H3.
What are the key properties of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole?
3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole has a molecular weight of 358.13 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole is sourced from PubChem (CID 135002342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).