2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

C27H25FN4O5 — CID 162488197

About 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (PubChem CID 162488197) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
• PubChem CID: 162488197
• Molecular Formula: C27H25FN4O5
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
• SMILES: COc1cc(/C=C2/C(C)=C(NC(=O)Nc3cccnc3)c3cc(F)ccc32)cc(OC)c1NCC(=O)O
• InChI: InChI=1S/C27H25FN4O5/c1-15-20(9-16-10-22(36-2)26(23(11-16)37-3)30-14-24(33)34)19-7-6-17(28)12-21(19)25(15)32-27(35)31-18-5-4-8-29-13-18/h4-13,30H,14H2,1-3H3,(H,33,34)(H2,31,32,35)/b20-9-
• InChIKey: YBTZDTIGNVZWDW-UKWGHVSLSA-N
• XLogP: 4.84
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The IUPAC name of 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (CID 162488197) is 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The canonical SMILES for 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is COc1cc(/C=C2/C(C)=C(NC(=O)Nc3cccnc3)c3cc(F)ccc32)cc(OC)c1NCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The InChIKey is YBTZDTIGNVZWDW-UKWGHVSLSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-15-20(9-16-10-22(36-2)26(23(11-16)37-3)30-14-24(33)34)19-7-6-17(28)12-21(19)25(15)32-27(35)31-18-5-4-8-29-13-18/h4-13,30H,14H2,1-3H3,(H,33,34)(H2,31,32,35)/b20-9-.

What are the key properties of 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid has a molecular weight of 504.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[5-fluoro-2-methyl-3-(pyridin-3-ylcarbamoylamino)inden-1-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is sourced from PubChem (CID 162488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).