2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione

C36H24Cl2FN9O3 — CID 174026780

IUPAC2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C36H24Cl2FN9O3/c1-17-11-21-12-19(25-15-20(37)8-10-26(25)46-16-28(38)42-44-46)14-29(49)47(21)31(17)33-40-30(32(39)41-33)18-7-9-24-27(13-18)45(2)43-34(24)48-35(50)22-5-3-4-6-23(22)36(48)51/h3-10,12-17,31H,11H2,1-2H3,(H,40,41)/t17-,31-/m0/s1
InChIKeyJKVAXPXMAWSLAR-MYGHRHJXSA-N
MW720.55 g/mol
LogP6.40
Rot. Bonds5

About 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione

2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione (PubChem CID 174026780) has the molecular formula C36H24Cl2FN9O3 and a molecular weight of 720.55 g/mol. Its IUPAC name is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
PubChem CID174026780
Molecular FormulaC36H24Cl2FN9O3
Molecular Weight720.55 g/mol
Exact Mass719.14
IUPAC Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C36H24Cl2FN9O3/c1-17-11-21-12-19(25-15-20(37)8-10-26(25)46-16-28(38)42-44-46)14-29(49)47(21)31(17)33-40-30(32(39)41-33)18-7-9-24-27(13-18)45(2)43-34(24)48-35(50)22-5-3-4-6-23(22)36(48)51/h3-10,12-17,31H,11H2,1-2H3,(H,40,41)/t17-,31-/m0/s1
InChIKeyJKVAXPXMAWSLAR-MYGHRHJXSA-N
XLogP6.40
TPSA136.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione (CID 174026780) is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione is C[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)nn(C)c3c2)c(F)[nH]1.
What is the InChIKey of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
The InChIKey is JKVAXPXMAWSLAR-MYGHRHJXSA-N. The full InChI is InChI=1S/C36H24Cl2FN9O3/c1-17-11-21-12-19(25-15-20(37)8-10-26(25)46-16-28(38)42-44-46)14-29(49)47(21)31(17)33-40-30(32(39)41-33)18-7-9-24-27(13-18)45(2)43-34(24)48-35(50)22-5-3-4-6-23(22)36(48)51/h3-10,12-17,31H,11H2,1-2H3,(H,40,41)/t17-,31-/m0/s1.
What are the key properties of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione has a molecular weight of 720.55 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 174026780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).