1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]

C26H23FINO2 — CID 71083191

IUPAC1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]
SMILESCOc1cc(I)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FINO2/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28)15-23(30-3)24(18)31-26/h4-15H,16H2,1-3H3
InChIKeyLSKRJMIBIVHSCQ-UHFFFAOYSA-N
MW527.38 g/mol
LogP6.54
Rot. Bonds3

About 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]

1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole] (PubChem CID 71083191) has the molecular formula C26H23FINO2 and a molecular weight of 527.38 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]
PubChem CID71083191
Molecular FormulaC26H23FINO2
Molecular Weight527.38 g/mol
Exact Mass527.08
IUPAC Name1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]
SMILESCOc1cc(I)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FINO2/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28)15-23(30-3)24(18)31-26/h4-15H,16H2,1-3H3
InChIKeyLSKRJMIBIVHSCQ-UHFFFAOYSA-N
XLogP6.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-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-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole] (CID 71083191) is 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole] is COc1cc(I)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]?
The InChIKey is LSKRJMIBIVHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FINO2/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28)15-23(30-3)24(18)31-26/h4-15H,16H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]?
1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole] has a molecular weight of 527.38 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 71083191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).