2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline

C17H16BrFN2 — CID 107598490

IUPAC2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline
SMILESCc1c(CNc2c(F)cccc2Br)n(C)c2ccccc12
InChIInChI=1S/C17H16BrFN2/c1-11-12-6-3-4-9-15(12)21(2)16(11)10-20-17-13(18)7-5-8-14(17)19/h3-9,20H,10H2,1-2H3
InChIKeyXVQVMOMDEXQWHD-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.00
Rot. Bonds3

About 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline

2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline (PubChem CID 107598490) has the molecular formula C17H16BrFN2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline
PubChem CID107598490
Molecular FormulaC17H16BrFN2
Molecular Weight347.23 g/mol
Exact Mass346.05
IUPAC Name2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline
SMILESCc1c(CNc2c(F)cccc2Br)n(C)c2ccccc12
InChIInChI=1S/C17H16BrFN2/c1-11-12-6-3-4-9-15(12)21(2)16(11)10-20-17-13(18)7-5-8-14(17)19/h3-9,20H,10H2,1-2H3
InChIKeyXVQVMOMDEXQWHD-UHFFFAOYSA-N
XLogP5.00
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-5-fluoroaniline
CID 107633360
2-bromo-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107598333
4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline
CID 107618887
2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
CID 113356631
N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
CID 107234573
1-(4-bromophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234683
1-(3-bromophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107235482
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
CID 107598130
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
N-[(1,3-dimethylindol-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 107236351
2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
CID 107235824
N-[(1,3-dimethylindol-2-yl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120972530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline (CID 107598490) is 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline is Cc1c(CNc2c(F)cccc2Br)n(C)c2ccccc12.
What is the InChIKey of 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline?
The InChIKey is XVQVMOMDEXQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2/c1-11-12-6-3-4-9-15(12)21(2)16(11)10-20-17-13(18)7-5-8-14(17)19/h3-9,20H,10H2,1-2H3.
What are the key properties of 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline?
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline has a molecular weight of 347.23 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107598490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).