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

C25H25FN6O — CID 142471716

IUPAC6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H25FN6O/c1-33-21-7-4-17(5-8-21)11-24-30-31-25(32(24)10-2-3-20-15-27-16-29-20)12-18-14-28-23-13-19(26)6-9-22(18)23/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)
InChIKeyLYMDSJLOXOXMHN-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.44
Rot. Bonds9

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

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471716) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471716
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H25FN6O/c1-33-21-7-4-17(5-8-21)11-24-30-31-25(32(24)10-2-3-20-15-27-16-29-20)12-18-14-28-23-13-19(26)6-9-22(18)23/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)
InChIKeyLYMDSJLOXOXMHN-UHFFFAOYSA-N
XLogP4.44
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 16114404
N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 16114291
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 16114292
2-amino-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
CID 16113002
(2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]piperidine-2-carboxamide
CID 16113370
(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]pyrrolidine-2-carboxamide
CID 16113371
(2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]pyrrolidine-2-carboxamide
CID 16113372
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]-2-methylpropanamide
CID 16113695
(2-aminoethyl)[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]amine
CID 23648236
(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]piperidine-3-carboxamide
CID 23648244
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471716) is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is COc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is LYMDSJLOXOXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-33-21-7-4-17(5-8-21)11-24-30-31-25(32(24)10-2-3-20-15-27-16-29-20)12-18-14-28-23-13-19(26)6-9-22(18)23/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29).
What are the key properties of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 444.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).