5-bromo-3-phenylimino-1-prop-2-enylindol-2-one

C17H13BrN2O — CID 58482840

IUPAC5-bromo-3-phenylimino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O/c1-2-10-20-15-9-8-12(18)11-14(15)16(17(20)21)19-13-6-4-3-5-7-13/h2-9,11H,1,10H2/b19-16-
InChIKeyPQVPDNNKBCKKKP-MNDPQUGUSA-N
MW341.21 g/mol
LogP4.10
Rot. Bonds3

About 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one

5-bromo-3-phenylimino-1-prop-2-enylindol-2-one (PubChem CID 58482840) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-phenylimino-1-prop-2-enylindol-2-one
PubChem CID58482840
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name5-bromo-3-phenylimino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O/c1-2-10-20-15-9-8-12(18)11-14(15)16(17(20)21)19-13-6-4-3-5-7-13/h2-9,11H,1,10H2/b19-16-
InChIKeyPQVPDNNKBCKKKP-MNDPQUGUSA-N
XLogP4.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one?
The IUPAC name of 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one (CID 58482840) is 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one.
What is the SMILES notation for 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one?
The canonical SMILES for 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one?
The InChIKey is PQVPDNNKBCKKKP-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-2-10-20-15-9-8-12(18)11-14(15)16(17(20)21)19-13-6-4-3-5-7-13/h2-9,11H,1,10H2/b19-16-.
What are the key properties of 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one?
5-bromo-3-phenylimino-1-prop-2-enylindol-2-one has a molecular weight of 341.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenylimino-1-prop-2-enylindol-2-one is sourced from PubChem (CID 58482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).