7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid

C30H30N4O3 — CID 167505454

IUPAC7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(Cc2nc(-c3cccc(Oc4ccc5[nH]ccc5c4)c3)n[nH]2)c1
InChIInChI=1S/C30H30N4O3/c35-29(36)12-4-2-1-3-7-21-8-5-9-22(17-21)18-28-32-30(34-33-28)24-10-6-11-25(20-24)37-26-13-14-27-23(19-26)15-16-31-27/h5-6,8-11,13-17,19-20,31H,1-4,7,12,18H2,(H,35,36)(H,32,33,34)
InChIKeyUFYNBUAEGLPUGZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.91
Rot. Bonds12

About 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid

7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid (PubChem CID 167505454) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid
PubChem CID167505454
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(Cc2nc(-c3cccc(Oc4ccc5[nH]ccc5c4)c3)n[nH]2)c1
InChIInChI=1S/C30H30N4O3/c35-29(36)12-4-2-1-3-7-21-8-5-9-22(17-21)18-28-32-30(34-33-28)24-10-6-11-25(20-24)37-26-13-14-27-23(19-26)15-16-31-27/h5-6,8-11,13-17,19-20,31H,1-4,7,12,18H2,(H,35,36)(H,32,33,34)
InChIKeyUFYNBUAEGLPUGZ-UHFFFAOYSA-N
XLogP6.91
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid with MolForge

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Related Compounds

2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
CID 167504521
5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-pyrrolo[3,2-b]pyridine
CID 167504578
3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
CID 167504997
2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
CID 167505801
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
CID 167504747
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61352792
4-(1H-indol-5-yloxy)benzoic acid
CID 129206286
3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82476094
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
3-(1H-indol-5-ylmethyl)benzoic acid
CID 53345393
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid (CID 167505454) is 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid is O=C(O)CCCCCCc1cccc(Cc2nc(-c3cccc(Oc4ccc5[nH]ccc5c4)c3)n[nH]2)c1.
What is the InChIKey of 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid?
The InChIKey is UFYNBUAEGLPUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c35-29(36)12-4-2-1-3-7-21-8-5-9-22(17-21)18-28-32-30(34-33-28)24-10-6-11-25(20-24)37-26-13-14-27-23(19-26)15-16-31-27/h5-6,8-11,13-17,19-20,31H,1-4,7,12,18H2,(H,35,36)(H,32,33,34).
What are the key properties of 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid?
7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid has a molecular weight of 494.60 g/mol, XLogP of 6.91, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 167505454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).