2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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

C35H24ClFN10O3 — CID 163843159

IUPAC2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-n3cnnn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C35H24ClFN10O3/c1-17-11-21-12-19(25-15-20(36)8-10-26(25)45-16-38-42-43-45)14-28(48)46(21)30(17)32-39-29(31(37)40-32)18-7-9-24-27(13-18)44(2)41-33(24)47-34(49)22-5-3-4-6-23(22)35(47)50/h3-10,12-17,30H,11H2,1-2H3,(H,39,40)/t17-,30-/m0/s1
InChIKeyONULFZDNGJTJIR-ZOKDDAQRSA-N
MW687.10 g/mol
LogP5.14
Rot. Bonds5

About 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-(tetrazol-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 163843159) has the molecular formula C35H24ClFN10O3 and a molecular weight of 687.10 g/mol. Its IUPAC name is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-(tetrazol-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 CID163843159
Molecular FormulaC35H24ClFN10O3
Molecular Weight687.10 g/mol
Exact Mass686.17
IUPAC Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-n3cnnn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)nn(C)c3c2)c(F)[nH]1
InChIInChI=1S/C35H24ClFN10O3/c1-17-11-21-12-19(25-15-20(36)8-10-26(25)45-16-38-42-43-45)14-28(48)46(21)30(17)32-39-29(31(37)40-32)18-7-9-24-27(13-18)44(2)41-33(24)47-34(49)22-5-3-4-6-23(22)35(47)50/h3-10,12-17,30H,11H2,1-2H3,(H,39,40)/t17-,30-/m0/s1
InChIKeyONULFZDNGJTJIR-ZOKDDAQRSA-N
XLogP5.14
TPSA149.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-(tetrazol-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 163843159) is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-(tetrazol-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-(tetrazol-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-n3cnnn3)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-(tetrazol-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 ONULFZDNGJTJIR-ZOKDDAQRSA-N. The full InChI is InChI=1S/C35H24ClFN10O3/c1-17-11-21-12-19(25-15-20(36)8-10-26(25)45-16-38-42-43-45)14-28(48)46(21)30(17)32-39-29(31(37)40-32)18-7-9-24-27(13-18)44(2)41-33(24)47-34(49)22-5-3-4-6-23(22)35(47)50/h3-10,12-17,30H,11H2,1-2H3,(H,39,40)/t17-,30-/m0/s1.
What are the key properties of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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-(tetrazol-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 687.10 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-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 163843159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).