tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate

C22H19N3O6 — CID 174722158

IUPACtert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(CN3C(=O)c4ccccc4C3=O)cc([N+](=O)[O-])c21
InChIInChI=1S/C22H19N3O6/c1-22(2,3)31-21(28)23-9-8-14-10-13(11-17(18(14)23)25(29)30)12-24-19(26)15-6-4-5-7-16(15)20(24)27/h4-11H,12H2,1-3H3
InChIKeyJRWZLAKQHSJUSX-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate

tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate (PubChem CID 174722158) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate
PubChem CID174722158
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Nametert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(CN3C(=O)c4ccccc4C3=O)cc([N+](=O)[O-])c21
InChIInChI=1S/C22H19N3O6/c1-22(2,3)31-21(28)23-9-8-14-10-13(11-17(18(14)23)25(29)30)12-24-19(26)15-6-4-5-7-16(15)20(24)27/h4-11H,12H2,1-3H3
InChIKeyJRWZLAKQHSJUSX-UHFFFAOYSA-N
XLogP4.13
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate (CID 174722158) is tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(CN3C(=O)c4ccccc4C3=O)cc([N+](=O)[O-])c21.
What is the InChIKey of tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate?
The InChIKey is JRWZLAKQHSJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-22(2,3)31-21(28)23-9-8-14-10-13(11-17(18(14)23)25(29)30)12-24-19(26)15-6-4-5-7-16(15)20(24)27/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate?
tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate is sourced from PubChem (CID 174722158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).