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

C21H22BrFN2O2 — CID 91070223

IUPAC4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccc(F)cc1CNC(=O)CCC(C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-14(25-10-9-15-11-17(22)4-6-19(15)25)3-8-21(26)24-13-16-12-18(23)5-7-20(16)27-2/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,24,26)
InChIKeyQLCICJBKUIZVRK-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.21
Rot. Bonds7

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

4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide (PubChem CID 91070223) 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]pentanamide.

Molecular Properties

Compound Name4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide
PubChem CID91070223
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccc(F)cc1CNC(=O)CCC(C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-14(25-10-9-15-11-17(22)4-6-19(15)25)3-8-21(26)24-13-16-12-18(23)5-7-20(16)27-2/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,24,26)
InChIKeyQLCICJBKUIZVRK-UHFFFAOYSA-N
XLogP5.21
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
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]pentanamide?
The IUPAC name of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide (CID 91070223) is 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide.
What is the SMILES notation for 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide?
The canonical SMILES for 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide is COc1ccc(F)cc1CNC(=O)CCC(C)n1ccc2cc(Br)ccc21.
What is the InChIKey of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide?
The InChIKey is QLCICJBKUIZVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c1-14(25-10-9-15-11-17(22)4-6-19(15)25)3-8-21(26)24-13-16-12-18(23)5-7-20(16)27-2/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,24,26).
What are the key properties of 4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide?
4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide has a molecular weight of 433.32 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 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]pentanamide is sourced from PubChem (CID 91070223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).