2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid

C33H28FN3O5 — CID 139484534

IUPAC2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O
InChIInChI=1S/C33H28FN3O5/c1-19-25(12-21-13-28(41-2)31(29(14-21)42-3)32-24(33(39)40)7-5-11-36-32)23-9-8-22(34)15-27(23)26(19)16-30(38)37-18-20-6-4-10-35-17-20/h4-15,17H,16,18H2,1-3H3,(H,37,38)(H,39,40)/b25-12-
InChIKeyUXBOQICIICVKTQ-ROTLSHHCSA-N
MW565.60 g/mol
LogP6.03
Rot. Bonds9

About 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid

2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid (PubChem CID 139484534) has the molecular formula C33H28FN3O5 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
PubChem CID139484534
Molecular FormulaC33H28FN3O5
Molecular Weight565.60 g/mol
Exact Mass565.20
IUPAC Name2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O
InChIInChI=1S/C33H28FN3O5/c1-19-25(12-21-13-28(41-2)31(29(14-21)42-3)32-24(33(39)40)7-5-11-36-32)23-9-8-22(34)15-27(23)26(19)16-30(38)37-18-20-6-4-10-35-17-20/h4-15,17H,16,18H2,1-3H3,(H,37,38)(H,39,40)/b25-12-
InChIKeyUXBOQICIICVKTQ-ROTLSHHCSA-N
XLogP6.03
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid (CID 139484534) is 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O.
What is the InChIKey of 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The InChIKey is UXBOQICIICVKTQ-ROTLSHHCSA-N. The full InChI is InChI=1S/C33H28FN3O5/c1-19-25(12-21-13-28(41-2)31(29(14-21)42-3)32-24(33(39)40)7-5-11-36-32)23-9-8-22(34)15-27(23)26(19)16-30(38)37-18-20-6-4-10-35-17-20/h4-15,17H,16,18H2,1-3H3,(H,37,38)(H,39,40)/b25-12-.
What are the key properties of 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid has a molecular weight of 565.60 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139484534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).