(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide

C13H13BrN2O3 — CID 15956435

IUPAC(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-16(19-2)11(17)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)18/h3-5,9H,6H2,1-2H3,(H,15,18)/t9-,13-/m1/s1
InChIKeyNIILISNPWIGMKY-NOZJJQNGSA-N
MW325.16 g/mol
LogP1.68
Rot. Bonds2

About (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide

(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide (PubChem CID 15956435) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
PubChem CID15956435
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-16(19-2)11(17)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)18/h3-5,9H,6H2,1-2H3,(H,15,18)/t9-,13-/m1/s1
InChIKeyNIILISNPWIGMKY-NOZJJQNGSA-N
XLogP1.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide (CID 15956435) is (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide is CON(C)C(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?
The InChIKey is NIILISNPWIGMKY-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16(19-2)11(17)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)18/h3-5,9H,6H2,1-2H3,(H,15,18)/t9-,13-/m1/s1.
What are the key properties of (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?
(1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide has a molecular weight of 325.16 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S)-5-bromo-N-methoxy-N-methyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 15956435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).