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

C22H27FN6 — CID 142471733

IUPAC3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESCC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cnc[nH]1
InChIInChI=1S/C22H27FN6/c1-22(2,3)11-21-28-27-20(29(21)8-4-5-17-13-24-14-26-17)9-15-12-25-19-10-16(23)6-7-18(15)19/h6-7,10,12-14,25H,4-5,8-9,11H2,1-3H3,(H,24,26)
InChIKeyBMDUPTCQDDHGDE-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.43
Rot. Bonds7

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

3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (PubChem CID 142471733) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
PubChem CID142471733
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESCC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cnc[nH]1
InChIInChI=1S/C22H27FN6/c1-22(2,3)11-21-28-27-20(29(21)8-4-5-17-13-24-14-26-17)9-15-12-25-19-10-16(23)6-7-18(15)19/h6-7,10,12-14,25H,4-5,8-9,11H2,1-3H3,(H,24,26)
InChIKeyBMDUPTCQDDHGDE-UHFFFAOYSA-N
XLogP4.43
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The IUPAC name of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (CID 142471733) is 3-[[5-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The canonical SMILES for 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cnc[nH]1.
What is the InChIKey of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The InChIKey is BMDUPTCQDDHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-22(2,3)11-21-28-27-20(29(21)8-4-5-17-13-24-14-26-17)9-15-12-25-19-10-16(23)6-7-18(15)19/h6-7,10,12-14,25H,4-5,8-9,11H2,1-3H3,(H,24,26).
What are the key properties of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole has a molecular weight of 394.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2-dimethylpropyl)-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is sourced from PubChem (CID 142471733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).