1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate

C22H22INO5 — CID 146165886

IUPAC1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate
SMILESCOc1ccc(I)c(OC(=O)c2c(C)c3ccccc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H22INO5/c1-13-15-8-6-7-9-17(15)24(21(26)29-22(2,3)4)19(13)20(25)28-18-12-14(27-5)10-11-16(18)23/h6-12H,1-5H3
InChIKeyWSYFFAGVIFSFPK-UHFFFAOYSA-N
MW507.32 g/mol
LogP5.57
Rot. Bonds3

About 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate (PubChem CID 146165886) has the molecular formula C22H22INO5 and a molecular weight of 507.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate
PubChem CID146165886
Molecular FormulaC22H22INO5
Molecular Weight507.32 g/mol
Exact Mass507.05
IUPAC Name1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate
SMILESCOc1ccc(I)c(OC(=O)c2c(C)c3ccccc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H22INO5/c1-13-15-8-6-7-9-17(15)24(21(26)29-22(2,3)4)19(13)20(25)28-18-12-14(27-5)10-11-16(18)23/h6-12H,1-5H3
InChIKeyWSYFFAGVIFSFPK-UHFFFAOYSA-N
XLogP5.57
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.32
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate (CID 146165886) is 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate is COc1ccc(I)c(OC(=O)c2c(C)c3ccccc3n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate?
The InChIKey is WSYFFAGVIFSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22INO5/c1-13-15-8-6-7-9-17(15)24(21(26)29-22(2,3)4)19(13)20(25)28-18-12-14(27-5)10-11-16(18)23/h6-12H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate has a molecular weight of 507.32 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate is sourced from PubChem (CID 146165886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).