5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid

C26H17F2N3O5 — CID 59434753

IUPAC5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12
InChIInChI=1S/C26H17F2N3O5/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/h2-12H,13H2,1H3,(H,32,33)
InChIKeyUYUNMOGLSXBPFL-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.80
Rot. Bonds6

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-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid (PubChem CID 59434753) has the molecular formula C26H17F2N3O5 and a molecular weight of 489.43 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.

Molecular Properties

Compound Name5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid
PubChem CID59434753
Molecular FormulaC26H17F2N3O5
Molecular Weight489.43 g/mol
Exact Mass489.11
IUPAC Name5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12
InChIInChI=1S/C26H17F2N3O5/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/h2-12H,13H2,1H3,(H,32,33)
InChIKeyUYUNMOGLSXBPFL-UHFFFAOYSA-N
XLogP5.80
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid (CID 59434753) is 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid.
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?
The canonical SMILES for 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid is COc1ncccc1-c1c(C(=O)O)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.
What is the InChIKey of 5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid?
The InChIKey is UYUNMOGLSXBPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O5/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/h2-12H,13H2,1H3,(H,32,33).
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-methoxy-3-pyridinyl)benzo[e]indole-2-carboxylic acid has a molecular weight of 489.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59434753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).