3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

C24H22BrFN6 — CID 142471848

IUPAC3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)
InChIKeyRDBYFPGWORQRTN-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.20
Rot. Bonds8

About 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (PubChem CID 142471848) has the molecular formula C24H22BrFN6 and a molecular weight of 493.38 g/mol. Its IUPAC name is 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
PubChem CID142471848
Molecular FormulaC24H22BrFN6
Molecular Weight493.38 g/mol
Exact Mass492.11
IUPAC Name3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)
InChIKeyRDBYFPGWORQRTN-UHFFFAOYSA-N
XLogP5.20
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The IUPAC name of 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (CID 142471848) is 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.
What is the SMILES notation for 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The canonical SMILES for 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3cnc[nH]3)c[nH]c2c1.
What is the InChIKey of 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The InChIKey is RDBYFPGWORQRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29).
What are the key properties of 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole has a molecular weight of 493.38 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is sourced from PubChem (CID 142471848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).