5-bromo-6,7-difluoro-2-methyl-1H-indole

C9H6BrF2N — CID 118989892

IUPAC5-bromo-6,7-difluoro-2-methyl-1H-indole
SMILESCc1cc2cc(Br)c(F)c(F)c2[nH]1
InChIInChI=1S/C9H6BrF2N/c1-4-2-5-3-6(10)7(11)8(12)9(5)13-4/h2-3,13H,1H3
InChIKeyPLEOTSGQIHSAIE-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.52
Rot. Bonds

About 5-bromo-6,7-difluoro-2-methyl-1H-indole

5-bromo-6,7-difluoro-2-methyl-1H-indole (PubChem CID 118989892) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 5-bromo-6,7-difluoro-2-methyl-1H-indole.

Molecular Properties

Compound Name5-bromo-6,7-difluoro-2-methyl-1H-indole
PubChem CID118989892
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name5-bromo-6,7-difluoro-2-methyl-1H-indole
SMILESCc1cc2cc(Br)c(F)c(F)c2[nH]1
InChIInChI=1S/C9H6BrF2N/c1-4-2-5-3-6(10)7(11)8(12)9(5)13-4/h2-3,13H,1H3
InChIKeyPLEOTSGQIHSAIE-UHFFFAOYSA-N
XLogP3.52
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,7-difluoro-2-methyl-1H-indole?
The IUPAC name of 5-bromo-6,7-difluoro-2-methyl-1H-indole (CID 118989892) is 5-bromo-6,7-difluoro-2-methyl-1H-indole.
What is the SMILES notation for 5-bromo-6,7-difluoro-2-methyl-1H-indole?
The canonical SMILES for 5-bromo-6,7-difluoro-2-methyl-1H-indole is Cc1cc2cc(Br)c(F)c(F)c2[nH]1.
What is the InChIKey of 5-bromo-6,7-difluoro-2-methyl-1H-indole?
The InChIKey is PLEOTSGQIHSAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c1-4-2-5-3-6(10)7(11)8(12)9(5)13-4/h2-3,13H,1H3.
What are the key properties of 5-bromo-6,7-difluoro-2-methyl-1H-indole?
5-bromo-6,7-difluoro-2-methyl-1H-indole has a molecular weight of 246.05 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,7-difluoro-2-methyl-1H-indole is sourced from PubChem (CID 118989892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).