tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate

C15H19BrN2O4 — CID 82490367

IUPACtert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C15H19BrN2O4/c1-14(2,3)22-13(19)17-8-15(4,5)10-6-9(16)7-11(12(10)17)18(20)21/h6-7H,8H2,1-5H3
InChIKeyKEZXQVXUDAZWQA-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate

tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate (PubChem CID 82490367) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
PubChem CID82490367
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Nametert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C15H19BrN2O4/c1-14(2,3)22-13(19)17-8-15(4,5)10-6-9(16)7-11(12(10)17)18(20)21/h6-7H,8H2,1-5H3
InChIKeyKEZXQVXUDAZWQA-UHFFFAOYSA-N
XLogP4.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate (CID 82490367) is tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(Br)cc([N+](=O)[O-])c21.
What is the InChIKey of tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate?
The InChIKey is KEZXQVXUDAZWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-14(2,3)22-13(19)17-8-15(4,5)10-6-9(16)7-11(12(10)17)18(20)21/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate?
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate is sourced from PubChem (CID 82490367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).