lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide

C40H41Cl4LiN4O5 — CID 161412762

About lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide

lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide (PubChem CID 161412762) has the molecular formula C40H41Cl4LiN4O5 and a molecular weight of 806.54 g/mol. Its IUPAC name is lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide
• PubChem CID: 161412762
• Molecular Formula: C40H41Cl4LiN4O5
• Molecular Weight: 806.54 g/mol
• Exact Mass: 804.20
• IUPAC Name: lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide
• SMILES: CC(C)(Cc1cc2nc(Cl)ccc2n1Cc1ccc(Cl)cc1)C(=O)O.CCOC(=O)C(C)(C)Cc1cc2nc(Cl)ccc2n1Cc1ccc(Cl)cc1.[Li+].[OH-]
• InChI: InChI=1S/C21H22Cl2N2O2.C19H18Cl2N2O2.Li.H2O/c1-4-27-20(26)21(2,3)12-16-11-17-18(9-10-19(23)24-17)25(16)13-14-5-7-15(22)8-6-14;1-19(2,18(24)25)10-14-9-15-16(7-8-17(21)22-15)23(14)11-12-3-5-13(20)6-4-12;;/h5-11H,4,12-13H2,1-3H3;3-9H,10-11H2,1-2H3,(H,24,25);;1H2/q;;+1;/p-1
• InChIKey: VVRQLRKAABJWGP-UHFFFAOYSA-M
• XLogP: 7.40
• TPSA: 129.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.54
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide?

The IUPAC name of lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide (CID 161412762) is lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide.

What is the SMILES notation for lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide?

The canonical SMILES for lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide is CC(C)(Cc1cc2nc(Cl)ccc2n1Cc1ccc(Cl)cc1)C(=O)O.CCOC(=O)C(C)(C)Cc1cc2nc(Cl)ccc2n1Cc1ccc(Cl)cc1.[Li+].[OH-].

What is the InChIKey of lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide?

The InChIKey is VVRQLRKAABJWGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22Cl2N2O2.C19H18Cl2N2O2.Li.H2O/c1-4-27-20(26)21(2,3)12-16-11-17-18(9-10-19(23)24-17)25(16)13-14-5-7-15(22)8-6-14;1-19(2,18(24)25)10-14-9-15-16(7-8-17(21)22-15)23(14)11-12-3-5-13(20)6-4-12;;/h5-11H,4,12-13H2,1-3H3;3-9H,10-11H2,1-2H3,(H,24,25);;1H2/q;;+1;/p-1.

What are the key properties of lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide?

lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide has a molecular weight of 806.54 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide is sourced from PubChem (CID 161412762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).