1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C23H19I2NO3 — CID 112758557

IUPAC1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCOc1c(I)cc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1I
InChIInChI=1S/C23H19I2NO3/c1-13-18-11-17(28)7-8-21(18)26(22(13)15-3-5-16(27)6-4-15)12-14-9-19(24)23(29-2)20(25)10-14/h3-11,27-28H,12H2,1-2H3
InChIKeyQIEITDJNBWYSBB-UHFFFAOYSA-N
MW611.22 g/mol
LogP6.29
Rot. Bonds4

About 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 112758557) has the molecular formula C23H19I2NO3 and a molecular weight of 611.22 g/mol. Its IUPAC name is 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID112758557
Molecular FormulaC23H19I2NO3
Molecular Weight611.22 g/mol
Exact Mass610.95
IUPAC Name1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCOc1c(I)cc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1I
InChIInChI=1S/C23H19I2NO3/c1-13-18-11-17(28)7-8-21(18)26(22(13)15-3-5-16(27)6-4-15)12-14-9-19(24)23(29-2)20(25)10-14/h3-11,27-28H,12H2,1-2H3
InChIKeyQIEITDJNBWYSBB-UHFFFAOYSA-N
XLogP6.29
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.22
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 112758557) is 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is COc1c(I)cc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1I.
What is the InChIKey of 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is QIEITDJNBWYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19I2NO3/c1-13-18-11-17(28)7-8-21(18)26(22(13)15-3-5-16(27)6-4-15)12-14-9-19(24)23(29-2)20(25)10-14/h3-11,27-28H,12H2,1-2H3.
What are the key properties of 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 611.22 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 112758557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).