tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate

C17H16IN3O2 — CID 177277647

IUPACtert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cccc(-c3ncccn3)c21
InChIInChI=1S/C17H16IN3O2/c1-17(2,3)23-16(22)21-10-13(18)11-6-4-7-12(14(11)21)15-19-8-5-9-20-15/h4-10H,1-3H3
InChIKeyBBTBTXSLMKFRHH-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate

tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate (PubChem CID 177277647) has the molecular formula C17H16IN3O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
PubChem CID177277647
Molecular FormulaC17H16IN3O2
Molecular Weight421.24 g/mol
Exact Mass421.03
IUPAC Nametert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cccc(-c3ncccn3)c21
InChIInChI=1S/C17H16IN3O2/c1-17(2,3)23-16(22)21-10-13(18)11-6-4-7-12(14(11)21)15-19-8-5-9-20-15/h4-10H,1-3H3
InChIKeyBBTBTXSLMKFRHH-UHFFFAOYSA-N
XLogP4.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.49
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-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-naphthalen-1-yl-4-trimethylsilylpyrrole-1-carboxylate
CID 10642616
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate (CID 177277647) is tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)c2cccc(-c3ncccn3)c21.
What is the InChIKey of tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate?
The InChIKey is BBTBTXSLMKFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2/c1-17(2,3)23-16(22)21-10-13(18)11-6-4-7-12(14(11)21)15-19-8-5-9-20-15/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate?
tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate has a molecular weight of 421.24 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate is sourced from PubChem (CID 177277647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).