4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid

C21H18F2N2O5 — CID 69296409

IUPAC4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid
SMILESC=CCOC(=O)N(C)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1
InChIInChI=1S/C21H18F2N2O5/c1-3-8-29-21(28)24(2)14-4-6-16(7-5-14)30-12-15-11-17-18(23)9-13(22)10-19(17)25(15)20(26)27/h3-7,9-11H,1,8,12H2,2H3,(H,26,27)
InChIKeyYDJBQTUKLVELIW-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.78
Rot. Bonds6

About 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid

4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid (PubChem CID 69296409) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid
PubChem CID69296409
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid
SMILESC=CCOC(=O)N(C)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1
InChIInChI=1S/C21H18F2N2O5/c1-3-8-29-21(28)24(2)14-4-6-16(7-5-14)30-12-15-11-17-18(23)9-13(22)10-19(17)25(15)20(26)27/h3-7,9-11H,1,8,12H2,2H3,(H,26,27)
InChIKeyYDJBQTUKLVELIW-UHFFFAOYSA-N
XLogP4.78
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-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 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid?
The IUPAC name of 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid (CID 69296409) is 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid?
The canonical SMILES for 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid is C=CCOC(=O)N(C)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1.
What is the InChIKey of 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid?
The InChIKey is YDJBQTUKLVELIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-3-8-29-21(28)24(2)14-4-6-16(7-5-14)30-12-15-11-17-18(23)9-13(22)10-19(17)25(15)20(26)27/h3-7,9-11H,1,8,12H2,2H3,(H,26,27).
What are the key properties of 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid?
4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 69296409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).