5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one

C22H20BrFN2O — CID 91052955

IUPAC5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one
SMILESCc1[nH]c2c(Br)cccc2c1CCCCC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C22H20BrFN2O/c1-13-16(17-6-4-7-18(23)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(24)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3
InChIKeyRIUZKBQVZQBAIP-UHFFFAOYSA-N
MW427.32 g/mol
LogP6.45
Rot. Bonds6

About 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one

5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one (PubChem CID 91052955) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one
PubChem CID91052955
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC Name5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one
SMILESCc1[nH]c2c(Br)cccc2c1CCCCC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C22H20BrFN2O/c1-13-16(17-6-4-7-18(23)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(24)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3
InChIKeyRIUZKBQVZQBAIP-UHFFFAOYSA-N
XLogP6.45
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one?
The IUPAC name of 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one (CID 91052955) is 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one.
What is the SMILES notation for 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one?
The canonical SMILES for 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one is Cc1[nH]c2c(Br)cccc2c1CCCCC(=O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one?
The InChIKey is RIUZKBQVZQBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O/c1-13-16(17-6-4-7-18(23)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(24)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3.
What are the key properties of 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one?
5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one has a molecular weight of 427.32 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one is sourced from PubChem (CID 91052955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).