4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide

C21H22BrFN2O2 — CID 66679338

IUPAC4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-24(14-16-13-18(23)6-8-20(16)27-2)21(26)4-3-10-25-11-9-15-12-17(22)5-7-19(15)25/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyAOYROMFZDNQDAJ-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.99
Rot. Bonds7

About 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide

4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 66679338) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID66679338
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-24(14-16-13-18(23)6-8-20(16)27-2)21(26)4-3-10-25-11-9-15-12-17(22)5-7-19(15)25/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyAOYROMFZDNQDAJ-UHFFFAOYSA-N
XLogP4.99
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide (CID 66679338) is 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide is COc1ccc(F)cc1CN(C)C(=O)CCCn1ccc2cc(Br)ccc21.
What is the InChIKey of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is AOYROMFZDNQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c1-24(14-16-13-18(23)6-8-20(16)27-2)21(26)4-3-10-25-11-9-15-12-17(22)5-7-19(15)25/h5-9,11-13H,3-4,10,14H2,1-2H3.
What are the key properties of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 433.32 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 66679338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).