2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

C39H29FN4O4S — CID 155635150

IUPAC2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C39H29FN4O4S/c1-25-9-5-6-12-29(25)37-36(40)35-32-23-41-44(49(47,48)28-10-3-2-4-11-28)33(32)19-20-34(35)43(37)24-27-17-15-26(16-18-27)21-22-42-38(45)30-13-7-8-14-31(30)39(42)46/h2-20,23H,21-22,24H2,1H3
InChIKeyKDQAGXBOCLZUHE-UHFFFAOYSA-N
MW668.75 g/mol
LogP7.23
Rot. Bonds8

About 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 155635150) has the molecular formula C39H29FN4O4S and a molecular weight of 668.75 g/mol. Its IUPAC name is 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID155635150
Molecular FormulaC39H29FN4O4S
Molecular Weight668.75 g/mol
Exact Mass668.19
IUPAC Name2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C39H29FN4O4S/c1-25-9-5-6-12-29(25)37-36(40)35-32-23-41-44(49(47,48)28-10-3-2-4-11-28)33(32)19-20-34(35)43(37)24-27-17-15-26(16-18-27)21-22-42-38(45)30-13-7-8-14-31(30)39(42)46/h2-20,23H,21-22,24H2,1H3
InChIKeyKDQAGXBOCLZUHE-UHFFFAOYSA-N
XLogP7.23
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (CID 155635150) is 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is Cc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is KDQAGXBOCLZUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN4O4S/c1-25-9-5-6-12-29(25)37-36(40)35-32-23-41-44(49(47,48)28-10-3-2-4-11-28)33(32)19-20-34(35)43(37)24-27-17-15-26(16-18-27)21-22-42-38(45)30-13-7-8-14-31(30)39(42)46/h2-20,23H,21-22,24H2,1H3.
What are the key properties of 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 668.75 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155635150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).