1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine

C17H18BrFN2 — CID 123240590

IUPAC1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine
SMILESCC(N)c1c(Br)c2ccccc2n1C1C=C(F)C=CC1C
InChIInChI=1S/C17H18BrFN2/c1-10-7-8-12(19)9-15(10)21-14-6-4-3-5-13(14)16(18)17(21)11(2)20/h3-11,15H,20H2,1-2H3
InChIKeyBJAYUWYBIDJNHI-UHFFFAOYSA-N
MW349.25 g/mol
LogP5.02
Rot. Bonds2

About 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine

1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine (PubChem CID 123240590) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine
PubChem CID123240590
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine
SMILESCC(N)c1c(Br)c2ccccc2n1C1C=C(F)C=CC1C
InChIInChI=1S/C17H18BrFN2/c1-10-7-8-12(19)9-15(10)21-14-6-4-3-5-13(14)16(18)17(21)11(2)20/h3-11,15H,20H2,1-2H3
InChIKeyBJAYUWYBIDJNHI-UHFFFAOYSA-N
XLogP5.02
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine?
The IUPAC name of 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine (CID 123240590) is 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine.
What is the SMILES notation for 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine?
The canonical SMILES for 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine is CC(N)c1c(Br)c2ccccc2n1C1C=C(F)C=CC1C.
What is the InChIKey of 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine?
The InChIKey is BJAYUWYBIDJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c1-10-7-8-12(19)9-15(10)21-14-6-4-3-5-13(14)16(18)17(21)11(2)20/h3-11,15H,20H2,1-2H3.
What are the key properties of 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine?
1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine has a molecular weight of 349.25 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine is sourced from PubChem (CID 123240590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).