(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid

C35H36F2N4O4 — CID 171078343

IUPAC(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid
SMILESCc1cccc(C(C)(CCCC(C)(C)CO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4/C=C/C(=O)O)ccc3F)n[nH]2)c1
InChIInChI=1S/C35H36F2N4O4/c1-21-7-5-8-22(17-21)35(4,15-6-14-34(2,3)20-42)33-39-32(40-41-33)26-18-23(9-11-27(26)36)45-31-25(10-12-30(43)44)24-13-16-38-29(24)19-28(31)37/h5,7-13,16-19,38,42H,6,14-15,20H2,1-4H3,(H,43,44)(H,39,40,41)/b12-10+
InChIKeyWCTAEDKXLUSUSH-ZRDIBKRKSA-N
MW614.69 g/mol
LogP7.92
Rot. Bonds12

About (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid

(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid (PubChem CID 171078343) has the molecular formula C35H36F2N4O4 and a molecular weight of 614.69 g/mol. Its IUPAC name is (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid
PubChem CID171078343
Molecular FormulaC35H36F2N4O4
Molecular Weight614.69 g/mol
Exact Mass614.27
IUPAC Name(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid
SMILESCc1cccc(C(C)(CCCC(C)(C)CO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4/C=C/C(=O)O)ccc3F)n[nH]2)c1
InChIInChI=1S/C35H36F2N4O4/c1-21-7-5-8-22(17-21)35(4,15-6-14-34(2,3)20-42)33-39-32(40-41-33)26-18-23(9-11-27(26)36)45-31-25(10-12-30(43)44)24-13-16-38-29(24)19-28(31)37/h5,7-13,16-19,38,42H,6,14-15,20H2,1-4H3,(H,43,44)(H,39,40,41)/b12-10+
InChIKeyWCTAEDKXLUSUSH-ZRDIBKRKSA-N
XLogP7.92
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid (CID 171078343) is (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid is Cc1cccc(C(C)(CCCC(C)(C)CO)c2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4/C=C/C(=O)O)ccc3F)n[nH]2)c1.
What is the InChIKey of (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid?
The InChIKey is WCTAEDKXLUSUSH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C35H36F2N4O4/c1-21-7-5-8-22(17-21)35(4,15-6-14-34(2,3)20-42)33-39-32(40-41-33)26-18-23(9-11-27(26)36)45-31-25(10-12-30(43)44)24-13-16-38-29(24)19-28(31)37/h5,7-13,16-19,38,42H,6,14-15,20H2,1-4H3,(H,43,44)(H,39,40,41)/b12-10+.
What are the key properties of (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid?
(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid has a molecular weight of 614.69 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 171078343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).