1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate

C15H16INO4 — CID 7127827

IUPAC1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3
InChIKeyKFPCBJZNHXTGHX-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.82
Rot. Bonds1

About 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate (PubChem CID 7127827) has the molecular formula C15H16INO4 and a molecular weight of 401.20 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
PubChem CID7127827
Molecular FormulaC15H16INO4
Molecular Weight401.20 g/mol
Exact Mass401.01
IUPAC Name1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3
InChIKeyKFPCBJZNHXTGHX-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 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
CID 167467608
CID 167467608
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate (CID 7127827) is 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate is COC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate?
The InChIKey is KFPCBJZNHXTGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-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 6-O-methyl 3-iodoindole-1,6-dicarboxylate is sourced from PubChem (CID 7127827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).