(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium

C20H21INO3+ — CID 132555591

IUPAC(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
SMILESCOc1ccc([I+]c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21INO3/c1-20(2,3)25-19(23)22-12-11-14-13-16(7-10-18(14)22)21-15-5-8-17(24-4)9-6-15/h5-13H,1-4H3/q+1
InChIKeyOVILGUGIBOQWSF-UHFFFAOYSA-N
MW450.30 g/mol
LogP1.56
Rot. Bonds3

About (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium

(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium (PubChem CID 132555591) has the molecular formula C20H21INO3+ and a molecular weight of 450.30 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
PubChem CID132555591
Molecular FormulaC20H21INO3+
Molecular Weight450.30 g/mol
Exact Mass450.06
IUPAC Name(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
SMILESCOc1ccc([I+]c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21INO3/c1-20(2,3)25-19(23)22-12-11-14-13-16(7-10-18(14)22)21-15-5-8-17(24-4)9-6-15/h5-13H,1-4H3/q+1
InChIKeyOVILGUGIBOQWSF-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium?
The IUPAC name of (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium (CID 132555591) is (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium.
What is the SMILES notation for (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium?
The canonical SMILES for (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium is COc1ccc([I+]c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium?
The InChIKey is OVILGUGIBOQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21INO3/c1-20(2,3)25-19(23)22-12-11-14-13-16(7-10-18(14)22)21-15-5-8-17(24-4)9-6-15/h5-13H,1-4H3/q+1.
What are the key properties of (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium?
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium has a molecular weight of 450.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium is sourced from PubChem (CID 132555591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).