2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid

C34H33F2N3O4S — CID 171076627

IUPAC2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid
SMILESCc1cccc(C(CCCCCCSCC(=O)O)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1
InChIInChI=1S/C34H33F2N3O4S/c1-21-7-6-8-22(15-21)24(9-4-2-3-5-14-44-20-32(41)42)31-18-38-34(39-31)26-16-23(10-11-28(26)35)43-33-27(19-40)25-12-13-37-30(25)17-29(33)36/h6-8,10-13,15-19,24,37H,2-5,9,14,20H2,1H3,(H,38,39)(H,41,42)
InChIKeyJZDJZRKUBFJRNN-UHFFFAOYSA-N
MW617.72 g/mol
LogP8.65
Rot. Bonds15

About 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid

2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid (PubChem CID 171076627) has the molecular formula C34H33F2N3O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid
PubChem CID171076627
Molecular FormulaC34H33F2N3O4S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Name2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid
SMILESCc1cccc(C(CCCCCCSCC(=O)O)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1
InChIInChI=1S/C34H33F2N3O4S/c1-21-7-6-8-22(15-21)24(9-4-2-3-5-14-44-20-32(41)42)31-18-38-34(39-31)26-16-23(10-11-28(26)35)43-33-27(19-40)25-12-13-37-30(25)17-29(33)36/h6-8,10-13,15-19,24,37H,2-5,9,14,20H2,1H3,(H,38,39)(H,41,42)
InChIKeyJZDJZRKUBFJRNN-UHFFFAOYSA-N
XLogP8.65
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?
The IUPAC name of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid (CID 171076627) is 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?
The canonical SMILES for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid is Cc1cccc(C(CCCCCCSCC(=O)O)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1.
What is the InChIKey of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?
The InChIKey is JZDJZRKUBFJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O4S/c1-21-7-6-8-22(15-21)24(9-4-2-3-5-14-44-20-32(41)42)31-18-38-34(39-31)26-16-23(10-11-28(26)35)43-33-27(19-40)25-12-13-37-30(25)17-29(33)36/h6-8,10-13,15-19,24,37H,2-5,9,14,20H2,1H3,(H,38,39)(H,41,42).
What are the key properties of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?
2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid has a molecular weight of 617.72 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid is sourced from PubChem (CID 171076627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).