2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide

C31H25Cl2F6N3O6S — CID 87285120

About 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide

2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide (PubChem CID 87285120) has the molecular formula C31H25Cl2F6N3O6S and a molecular weight of 752.52 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide
• PubChem CID: 87285120
• Molecular Formula: C31H25Cl2F6N3O6S
• Molecular Weight: 752.52 g/mol
• Exact Mass: 751.07
• IUPAC Name: 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide
• SMILES: Cc1cc(CS(=O)(=O)NC(=O)Cc2cccc(Cl)c2Cl)ccc1C1NC(OCC(F)(F)F)C2=C1C(=O)C(OCC(F)(F)F)c1cccnc12
• InChI: InChI=1S/C31H25Cl2F6N3O6S/c1-15-10-16(12-49(45,46)42-21(43)11-17-4-2-6-20(32)24(17)33)7-8-18(15)26-22-23(29(41-26)48-14-31(37,38)39)25-19(5-3-9-40-25)28(27(22)44)47-13-30(34,35)36/h2-10,26,28-29,41H,11-14H2,1H3,(H,42,43)
• InChIKey: IPIGKZSZSVLGAG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The IUPAC name of 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide (CID 87285120) is 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide.

What is the SMILES notation for 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The canonical SMILES for 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide is Cc1cc(CS(=O)(=O)NC(=O)Cc2cccc(Cl)c2Cl)ccc1C1NC(OCC(F)(F)F)C2=C1C(=O)C(OCC(F)(F)F)c1cccnc12.

What is the InChIKey of 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The InChIKey is IPIGKZSZSVLGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F6N3O6S/c1-15-10-16(12-49(45,46)42-21(43)11-17-4-2-6-20(32)24(17)33)7-8-18(15)26-22-23(29(41-26)48-14-31(37,38)39)25-19(5-3-9-40-25)28(27(22)44)47-13-30(34,35)36/h2-10,26,28-29,41H,11-14H2,1H3,(H,42,43).

What are the key properties of 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide has a molecular weight of 752.52 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 87285120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).