5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate

C20H19IN2O4 — CID 142728122

IUPAC5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cc(C(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C20H19IN2O4/c1-20(2,3)27-19(25)23-11-16(21)15-9-14(10-22-17(15)23)18(24)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyWPWNPUGQHLGUMI-UHFFFAOYSA-N
MW478.29 g/mol
LogP4.78
Rot. Bonds3

About 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate

5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate (PubChem CID 142728122) has the molecular formula C20H19IN2O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
PubChem CID142728122
Molecular FormulaC20H19IN2O4
Molecular Weight478.29 g/mol
Exact Mass478.04
IUPAC Name5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cc(C(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C20H19IN2O4/c1-20(2,3)27-19(25)23-11-16(21)15-9-14(10-22-17(15)23)18(24)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyWPWNPUGQHLGUMI-UHFFFAOYSA-N
XLogP4.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
CID 135318077
tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate
CID 167488870
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
CID 177277647
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate (CID 142728122) is 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate is CC(C)(C)OC(=O)n1cc(I)c2cc(C(=O)OCc3ccccc3)cnc21.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate?
The InChIKey is WPWNPUGQHLGUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O4/c1-20(2,3)27-19(25)23-11-16(21)15-9-14(10-22-17(15)23)18(24)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate?
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate has a molecular weight of 478.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 142728122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).