1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole

C22H23FINO3 — CID 156877336

IUPAC1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole
SMILESCOCOc1ccc2c(c1)c(I)c(C1CCOCC1)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C22H23FINO3/c1-14-11-16(3-5-19(14)23)25-20-6-4-17(28-13-26-2)12-18(20)21(24)22(25)15-7-9-27-10-8-15/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyVPTXSUFMBBDAHX-UHFFFAOYSA-N
MW495.33 g/mol
LogP5.56
Rot. Bonds5

About 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole

1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole (PubChem CID 156877336) has the molecular formula C22H23FINO3 and a molecular weight of 495.33 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole
PubChem CID156877336
Molecular FormulaC22H23FINO3
Molecular Weight495.33 g/mol
Exact Mass495.07
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole
SMILESCOCOc1ccc2c(c1)c(I)c(C1CCOCC1)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C22H23FINO3/c1-14-11-16(3-5-19(14)23)25-20-6-4-17(28-13-26-2)12-18(20)21(24)22(25)15-7-9-27-10-8-15/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyVPTXSUFMBBDAHX-UHFFFAOYSA-N
XLogP5.56
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole 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 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole (CID 156877336) is 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole is COCOc1ccc2c(c1)c(I)c(C1CCOCC1)n2-c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole?
The InChIKey is VPTXSUFMBBDAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FINO3/c1-14-11-16(3-5-19(14)23)25-20-6-4-17(28-13-26-2)12-18(20)21(24)22(25)15-7-9-27-10-8-15/h3-6,11-12,15H,7-10,13H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole?
1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole has a molecular weight of 495.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole is sourced from PubChem (CID 156877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).