2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid

C35H36F2IN3O6S — CID 171077025

IUPAC2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid
SMILESCC(C)(CO)CCCC(C)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CS(=O)(=O)CC(=O)O)ccc2F)[nH]1
InChIInChI=1S/C35H36F2IN3O6S/c1-34(2,20-42)11-5-12-35(3,21-6-4-7-22(38)14-21)30-17-40-33(41-30)25-15-23(8-9-27(25)36)47-32-26(18-48(45,46)19-31(43)44)24-10-13-39-29(24)16-28(32)37/h4,6-10,13-17,39,42H,5,11-12,18-20H2,1-3H3,(H,40,41)(H,43,44)
InChIKeyRZRLBDMMBCFJJQ-UHFFFAOYSA-N
MW791.65 g/mol
LogP7.73
Rot. Bonds14

About 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid

2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid (PubChem CID 171077025) has the molecular formula C35H36F2IN3O6S and a molecular weight of 791.65 g/mol. Its IUPAC name is 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid
PubChem CID171077025
Molecular FormulaC35H36F2IN3O6S
Molecular Weight791.65 g/mol
Exact Mass791.13
IUPAC Name2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid
SMILESCC(C)(CO)CCCC(C)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CS(=O)(=O)CC(=O)O)ccc2F)[nH]1
InChIInChI=1S/C35H36F2IN3O6S/c1-34(2,20-42)11-5-12-35(3,21-6-4-7-22(38)14-21)30-17-40-33(41-30)25-15-23(8-9-27(25)36)47-32-26(18-48(45,46)19-31(43)44)24-10-13-39-29(24)16-28(32)37/h4,6-10,13-17,39,42H,5,11-12,18-20H2,1-3H3,(H,40,41)(H,43,44)
InChIKeyRZRLBDMMBCFJJQ-UHFFFAOYSA-N
XLogP7.73
TPSA145.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.65
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid?
The IUPAC name of 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid (CID 171077025) is 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid?
The canonical SMILES for 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid is CC(C)(CO)CCCC(C)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CS(=O)(=O)CC(=O)O)ccc2F)[nH]1.
What is the InChIKey of 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid?
The InChIKey is RZRLBDMMBCFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2IN3O6S/c1-34(2,20-42)11-5-12-35(3,21-6-4-7-22(38)14-21)30-17-40-33(41-30)25-15-23(8-9-27(25)36)47-32-26(18-48(45,46)19-31(43)44)24-10-13-39-29(24)16-28(32)37/h4,6-10,13-17,39,42H,5,11-12,18-20H2,1-3H3,(H,40,41)(H,43,44).
What are the key properties of 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid?
2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid has a molecular weight of 791.65 g/mol, XLogP of 7.73, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid is sourced from PubChem (CID 171077025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).