lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide

C55H45F4LiN6O11 — CID 157145669

About lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide

lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide (PubChem CID 157145669) has the molecular formula C55H45F4LiN6O11 and a molecular weight of 1048.93 g/mol. Its IUPAC name is lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide
• PubChem CID: 157145669
• Molecular Formula: C55H45F4LiN6O11
• Molecular Weight: 1048.93 g/mol
• Exact Mass: 1048.32
• IUPAC Name: lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide
• SMILES: C.C.COC(=O)c1c(-c2cccnc2OC)c2c3ccccc3c(F)cc2n1Cc1cc([N+](=O)[O-])ccc1F.COc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.[Li+].[OH-]
• InChI: InChI=1S/C27H19F2N3O5.C26H17F2N3O5.2CH4.Li.H2O/c1-36-26-19(8-5-11-30-26)24-23-18-7-4-3-6-17(18)21(29)13-22(23)31(25(24)27(33)37-2)14-15-12-16(32(34)35)9-10-20(15)28;1-36-25-18(7-4-10-29-25)23-22-17-6-3-2-5-16(17)20(28)12-21(22)30(24(23)26(32)33)13-14-11-15(31(34)35)8-9-19(14)27;;;;/h3-13H,14H2,1-2H3;2-12H,13H2,1H3,(H,32,33);2*1H4;;1H2/q;;;;+1;/p-1
• InChIKey: AKRDVUCFWHJRAW-UHFFFAOYSA-M
• XLogP: 9.78
• TPSA: 233.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.93
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide?

The IUPAC name of lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide (CID 157145669) is lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide.

What is the SMILES notation for lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide?

The canonical SMILES for lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide is C.C.COC(=O)c1c(-c2cccnc2OC)c2c3ccccc3c(F)cc2n1Cc1cc([N+](=O)[O-])ccc1F.COc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.[Li+].[OH-].

What is the InChIKey of lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide?

The InChIKey is AKRDVUCFWHJRAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H19F2N3O5.C26H17F2N3O5.2CH4.Li.H2O/c1-36-26-19(8-5-11-30-26)24-23-18-7-4-3-6-17(18)21(29)13-22(23)31(25(24)27(33)37-2)14-15-12-16(32(34)35)9-10-20(15)28;1-36-25-18(7-4-10-29-25)23-22-17-6-3-2-5-16(17)20(28)12-21(22)30(24(23)26(32)33)13-14-11-15(31(34)35)8-9-19(14)27;;;;/h3-13H,14H2,1-2H3;2-12H,13H2,1H3,(H,32,33);2*1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide?

lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide has a molecular weight of 1048.93 g/mol, XLogP of 9.78, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;methane;methyl 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylate;hydroxide is sourced from PubChem (CID 157145669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).