[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate

C23H18BrN3O3 — CID 137106918

IUPAC[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C23H18BrN3O3/c1-4-11-23(2,3)22(29)30-27-19-15-7-5-6-8-16(15)25-20(19)18-14-10-9-13(24)12-17(14)26-21(18)28/h1,5-10,12,26,28H,11H2,2-3H3/b27-19+
InChIKeyORMWOCNZTZSTDA-ZXVVBBHZSA-N
MW464.32 g/mol
LogP5.07
Rot. Bonds4

About [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate

[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate (PubChem CID 137106918) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate.

Molecular Properties

Compound Name[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
PubChem CID137106918
Molecular FormulaC23H18BrN3O3
Molecular Weight464.32 g/mol
Exact Mass463.05
IUPAC Name[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C23H18BrN3O3/c1-4-11-23(2,3)22(29)30-27-19-15-7-5-6-8-16(15)25-20(19)18-14-10-9-13(24)12-17(14)26-21(18)28/h1,5-10,12,26,28H,11H2,2-3H3/b27-19+
InChIKeyORMWOCNZTZSTDA-ZXVVBBHZSA-N
XLogP5.07
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate?
The IUPAC name of [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate (CID 137106918) is [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate.
What is the SMILES notation for [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate?
The canonical SMILES for [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate is C#CCC(C)(C)C(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate?
The InChIKey is ORMWOCNZTZSTDA-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c1-4-11-23(2,3)22(29)30-27-19-15-7-5-6-8-16(15)25-20(19)18-14-10-9-13(24)12-17(14)26-21(18)28/h1,5-10,12,26,28H,11H2,2-3H3/b27-19+.
What are the key properties of [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate?
[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate has a molecular weight of 464.32 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate is sourced from PubChem (CID 137106918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).