1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate

C15H16INO4 — CID 23651218

IUPAC1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC(C)(C)C)c2cccc(I)c12
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-9(13(18)20-4)12-10(16)6-5-7-11(12)17/h5-8H,1-4H3
InChIKeyCOGUDSRWHPTFBL-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.82
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate (PubChem CID 23651218) has the molecular formula C15H16INO4 and a molecular weight of 401.20 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
PubChem CID23651218
Molecular FormulaC15H16INO4
Molecular Weight401.20 g/mol
Exact Mass401.01
IUPAC Name1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC(C)(C)C)c2cccc(I)c12
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-9(13(18)20-4)12-10(16)6-5-7-11(12)17/h5-8H,1-4H3
InChIKeyCOGUDSRWHPTFBL-UHFFFAOYSA-N
XLogP3.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313
CID 167467608
CID 167467608
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
CID 166107028
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate (CID 23651218) is 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate is COC(=O)c1cn(C(=O)OC(C)(C)C)c2cccc(I)c12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate?
The InChIKey is COGUDSRWHPTFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-9(13(18)20-4)12-10(16)6-5-7-11(12)17/h5-8H,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate has a molecular weight of 401.20 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate is sourced from PubChem (CID 23651218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).