5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride

C53H41ClF4N6O10 — CID 161165396

About 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride

5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride (PubChem CID 161165396) has the molecular formula C53H41ClF4N6O10 and a molecular weight of 1033.39 g/mol. Its IUPAC name is 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride
• PubChem CID: 161165396
• Molecular Formula: C53H41ClF4N6O10
• Molecular Weight: 1033.39 g/mol
• Exact Mass: 1032.25
• IUPAC Name: 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride
• SMILES: C.C.COc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.Cl.O=C(O)c1c(-c2ccc[nH]c2=O)c2c3ccccc3c(F)cc2n1Cc1cc([N+](=O)[O-])ccc1F
• InChI: InChI=1S/C26H17F2N3O5.C25H15F2N3O5.2CH4.ClH/c1-36-25-18(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;26-18-8-7-14(30(34)35)10-13(18)12-29-20-11-19(27)15-4-1-2-5-16(15)21(20)22(23(29)25(32)33)17-6-3-9-28-24(17)31;;;/h2-12H,13H2,1H3,(H,32,33);1-11H,12H2,(H,28,31)(H,32,33);2*1H4;1H
• InChIKey: IFANDOZWJKAPLF-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 225.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.39
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride?

The IUPAC name of 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride (CID 161165396) is 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride.

What is the SMILES notation for 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride?

The canonical SMILES for 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride is C.C.COc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.Cl.O=C(O)c1c(-c2ccc[nH]c2=O)c2c3ccccc3c(F)cc2n1Cc1cc([N+](=O)[O-])ccc1F.

What is the InChIKey of 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride?

The InChIKey is IFANDOZWJKAPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O5.C25H15F2N3O5.2CH4.ClH/c1-36-25-18(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;26-18-8-7-14(30(34)35)10-13(18)12-29-20-11-19(27)15-4-1-2-5-16(15)21(20)22(23(29)25(32)33)17-6-3-9-28-24(17)31;;;/h2-12H,13H2,1H3,(H,32,33);1-11H,12H2,(H,28,31)(H,32,33);2*1H4;1H.

What are the key properties of 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride?

5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride has a molecular weight of 1033.39 g/mol, XLogP of 12.57, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid;5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 161165396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).