6-bromo-1-[(2,5-dimethylphenyl)methyl]indole

C17H16BrN — CID 116621819

IUPAC6-bromo-1-[(2,5-dimethylphenyl)methyl]indole
SMILESCc1ccc(C)c(Cn2ccc3ccc(Br)cc32)c1
InChIInChI=1S/C17H16BrN/c1-12-3-4-13(2)15(9-12)11-19-8-7-14-5-6-16(18)10-17(14)19/h3-10H,11H2,1-2H3
InChIKeyIBWKOPAXSFSANF-UHFFFAOYSA-N
MW314.23 g/mol
LogP5.07
Rot. Bonds2

About 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole

6-bromo-1-[(2,5-dimethylphenyl)methyl]indole (PubChem CID 116621819) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole.

Molecular Properties

Compound Name6-bromo-1-[(2,5-dimethylphenyl)methyl]indole
PubChem CID116621819
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name6-bromo-1-[(2,5-dimethylphenyl)methyl]indole
SMILESCc1ccc(C)c(Cn2ccc3ccc(Br)cc32)c1
InChIInChI=1S/C17H16BrN/c1-12-3-4-13(2)15(9-12)11-19-8-7-14-5-6-16(18)10-17(14)19/h3-10H,11H2,1-2H3
InChIKeyIBWKOPAXSFSANF-UHFFFAOYSA-N
XLogP5.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106869999
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzamide
CID 114485978
6-bromo-1-[(3-methyl-2-pyridinyl)methyl]indole
CID 116621884
3-bromo-5-[(6-methylindol-1-yl)methyl]aniline
CID 103350079
1-[(2-chloro-4-methylphenyl)methyl]indol-6-amine
CID 106863378
1-[(2,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 115614095
1-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroindole
CID 116619923
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
6-chloro-1-[(2-methoxy-5-methylphenyl)methyl]indole
CID 116620555
5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole
CID 116619570
6-bromo-1-(2-fluoroethyl)indole
CID 116622037

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole?
The IUPAC name of 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole (CID 116621819) is 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole.
What is the SMILES notation for 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole?
The canonical SMILES for 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole is Cc1ccc(C)c(Cn2ccc3ccc(Br)cc32)c1.
What is the InChIKey of 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole?
The InChIKey is IBWKOPAXSFSANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN/c1-12-3-4-13(2)15(9-12)11-19-8-7-14-5-6-16(18)10-17(14)19/h3-10H,11H2,1-2H3.
What are the key properties of 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole?
6-bromo-1-[(2,5-dimethylphenyl)methyl]indole has a molecular weight of 314.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2,5-dimethylphenyl)methyl]indole is sourced from PubChem (CID 116621819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).