N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide

C13H12BrN3O — CID 135591167

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1
InChIInChI=1S/C13H12BrN3O/c14-10-3-4-12-11(5-10)9(6-15-12)7-16-17-13(18)8-1-2-8/h3-8,15H,1-2H2,(H,17,18)/b16-7+
InChIKeyKNBLJJODYPYIBK-FRKPEAEDSA-N
MW306.16 g/mol
LogP2.79
Rot. Bonds3

About N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide (PubChem CID 135591167) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide
PubChem CID135591167
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1
InChIInChI=1S/C13H12BrN3O/c14-10-3-4-12-11(5-10)9(6-15-12)7-16-17-13(18)8-1-2-8/h3-8,15H,1-2H2,(H,17,18)/b16-7+
InChIKeyKNBLJJODYPYIBK-FRKPEAEDSA-N
XLogP2.79
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide (CID 135591167) is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide is O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide?
The InChIKey is KNBLJJODYPYIBK-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-10-3-4-12-11(5-10)9(6-15-12)7-16-17-13(18)8-1-2-8/h3-8,15H,1-2H2,(H,17,18)/b16-7+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide?
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide has a molecular weight of 306.16 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 135591167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).