lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide

C74H76Cl6F6LiN9O11 — CID 159536031

About lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide

lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide (PubChem CID 159536031) has the molecular formula C74H76Cl6F6LiN9O11 and a molecular weight of 1601.12 g/mol. Its IUPAC name is lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide
• PubChem CID: 159536031
• Molecular Formula: C74H76Cl6F6LiN9O11
• Molecular Weight: 1601.12 g/mol
• Exact Mass: 1597.39
• IUPAC Name: lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide
• SMILES: C.C1CCOC1.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(CC(F)(F)F)C2)cc1.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCNC2)cc1.Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(CC(F)(F)F)C2)cc2c(Cl)c(Cl)ccc21.[Li+].[OH-]
• InChI: InChI=1S/C24H22Cl2F3N3O3.C23H20Cl2F3N3O3.C22H21Cl2N3O3.C4H8O.CH4.Li.H2O/c1-31-18-8-7-17(25)20(26)16(18)11-19(31)21(33)30-23(9-10-32(12-23)13-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2;1-30-17-7-6-16(24)19(25)15(17)10-18(30)20(32)29-22(8-9-31(11-22)12-23(26,27)28)14-4-2-13(3-5-14)21(33)34;1-27-17-8-7-16(23)19(24)15(17)11-18(27)20(28)26-22(9-10-25-12-22)14-5-3-13(4-6-14)21(29)30-2;1-2-4-5-3-1;;;/h3-8,11H,9-10,12-13H2,1-2H3,(H,30,33);2-7,10H,8-9,11-12H2,1H3,(H,29,32)(H,33,34);3-8,11,25H,9-10,12H2,1-2H3,(H,26,28);1-4H2;1H4;;1H2/q;;;;;+1;/p-1
• InChIKey: MDPFWQGTQUVNRN-UHFFFAOYSA-M
• XLogP: 12.39
• TPSA: 249.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.12
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide?

The IUPAC name of lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide (CID 159536031) is lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide.

What is the SMILES notation for lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide?

The canonical SMILES for lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide is C.C1CCOC1.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCN(CC(F)(F)F)C2)cc1.COC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCNC2)cc1.Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(CC(F)(F)F)C2)cc2c(Cl)c(Cl)ccc21.[Li+].[OH-].

What is the InChIKey of lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide?

The InChIKey is MDPFWQGTQUVNRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22Cl2F3N3O3.C23H20Cl2F3N3O3.C22H21Cl2N3O3.C4H8O.CH4.Li.H2O/c1-31-18-8-7-17(25)20(26)16(18)11-19(31)21(33)30-23(9-10-32(12-23)13-24(27,28)29)15-5-3-14(4-6-15)22(34)35-2;1-30-17-7-6-16(24)19(25)15(17)10-18(30)20(32)29-22(8-9-31(11-22)12-23(26,27)28)14-4-2-13(3-5-14)21(33)34;1-27-17-8-7-16(23)19(24)15(17)11-18(27)20(28)26-22(9-10-25-12-22)14-5-3-13(4-6-14)21(29)30-2;1-2-4-5-3-1;;;/h3-8,11H,9-10,12-13H2,1-2H3,(H,30,33);2-7,10H,8-9,11-12H2,1H3,(H,29,32)(H,33,34);3-8,11,25H,9-10,12H2,1-2H3,(H,26,28);1-4H2;1H4;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide?

lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide has a molecular weight of 1601.12 g/mol, XLogP of 12.39, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide is sourced from PubChem (CID 159536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).