5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C22H20BrN3O2 — CID 135951035

IUPAC5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](C)c1[nH]c2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H20BrN3O2/c1-3-13(2)21-17(16-6-4-5-7-18(16)25-21)12-24-26-22(27)20-11-14-10-15(23)8-9-19(14)28-20/h4-13,25H,3H2,1-2H3,(H,26,27)/b24-12-/t13-/m1/s1
InChIKeyKKUUMXZADCBVMX-IFUVNARDSA-N
MW438.33 g/mol
LogP5.95
Rot. Bonds5

About 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 135951035) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID135951035
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](C)c1[nH]c2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H20BrN3O2/c1-3-13(2)21-17(16-6-4-5-7-18(16)25-21)12-24-26-22(27)20-11-14-10-15(23)8-9-19(14)28-20/h4-13,25H,3H2,1-2H3,(H,26,27)/b24-12-/t13-/m1/s1
InChIKeyKKUUMXZADCBVMX-IFUVNARDSA-N
XLogP5.95
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 135951036
5,7-dibromo-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563355
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-bromo-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433414
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 135951035) is 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is CC[C@@H](C)c1[nH]c2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is KKUUMXZADCBVMX-IFUVNARDSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-3-13(2)21-17(16-6-4-5-7-18(16)25-21)12-24-26-22(27)20-11-14-10-15(23)8-9-19(14)28-20/h4-13,25H,3H2,1-2H3,(H,26,27)/b24-12-/t13-/m1/s1.
What are the key properties of 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[2-[(2R)-butan-2-yl]-1H-indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135951035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).