2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione

C32H23ClN4O3S — CID 139807217

IUPAC2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc(-c3cccs3)[nH]c2-c2cn(CCN3C(=O)c4ccccc4C3=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C32H23ClN4O3S/c1-40-21-11-8-19(9-12-21)28-29(35-30(34-28)27-7-4-16-41-27)25-18-36(26-13-10-20(33)17-24(25)26)14-15-37-31(38)22-5-2-3-6-23(22)32(37)39/h2-13,16-18H,14-15H2,1H3,(H,34,35)
InChIKeyISGSSRZPXMJXMX-UHFFFAOYSA-N
MW579.08 g/mol
LogP7.39
Rot. Bonds7

About 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione

2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 139807217) has the molecular formula C32H23ClN4O3S and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione
PubChem CID139807217
Molecular FormulaC32H23ClN4O3S
Molecular Weight579.08 g/mol
Exact Mass578.12
IUPAC Name2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc(-c3cccs3)[nH]c2-c2cn(CCN3C(=O)c4ccccc4C3=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C32H23ClN4O3S/c1-40-21-11-8-19(9-12-21)28-29(35-30(34-28)27-7-4-16-41-27)25-18-36(26-13-10-20(33)17-24(25)26)14-15-37-31(38)22-5-2-3-6-23(22)32(37)39/h2-13,16-18H,14-15H2,1H3,(H,34,35)
InChIKeyISGSSRZPXMJXMX-UHFFFAOYSA-N
XLogP7.39
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione (CID 139807217) is 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione is COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2cn(CCN3C(=O)c4ccccc4C3=O)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is ISGSSRZPXMJXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN4O3S/c1-40-21-11-8-19(9-12-21)28-29(35-30(34-28)27-7-4-16-41-27)25-18-36(26-13-10-20(33)17-24(25)26)14-15-37-31(38)22-5-2-3-6-23(22)32(37)39/h2-13,16-18H,14-15H2,1H3,(H,34,35).
What are the key properties of 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 579.08 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-3-[4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]indol-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 139807217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).