6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride

C20H20BrClN4O2 — CID 135897892

IUPAC6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCN(C)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.Cl
InChIInChI=1S/C20H19BrN4O2.ClH/c1-25(2)9-10-27-24-18-14-5-3-4-6-15(14)22-19(18)17-13-8-7-12(21)11-16(13)23-20(17)26;/h3-8,11,23,26H,9-10H2,1-2H3;1H/b24-18+;
InChIKeyMLQJWFDRKWKCHI-NDUABGMUSA-N
MW463.76 g/mol
LogP4.47
Rot. Bonds5

About 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride

6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride (PubChem CID 135897892) has the molecular formula C20H20BrClN4O2 and a molecular weight of 463.76 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
PubChem CID135897892
Molecular FormulaC20H20BrClN4O2
Molecular Weight463.76 g/mol
Exact Mass462.05
IUPAC Name6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCN(C)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.Cl
InChIInChI=1S/C20H19BrN4O2.ClH/c1-25(2)9-10-27-24-18-14-5-3-4-6-15(14)22-19(18)17-13-8-7-12(21)11-16(13)23-20(17)26;/h3-8,11,23,26H,9-10H2,1-2H3;1H/b24-18+;
InChIKeyMLQJWFDRKWKCHI-NDUABGMUSA-N
XLogP4.47
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The IUPAC name of 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride (CID 135897892) is 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride is CN(C)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.Cl.
What is the InChIKey of 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
The InChIKey is MLQJWFDRKWKCHI-NDUABGMUSA-N. The full InChI is InChI=1S/C20H19BrN4O2.ClH/c1-25(2)9-10-27-24-18-14-5-3-4-6-15(14)22-19(18)17-13-8-7-12(21)11-16(13)23-20(17)26;/h3-8,11,23,26H,9-10H2,1-2H3;1H/b24-18+;.
What are the key properties of 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride?
6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride has a molecular weight of 463.76 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 135897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).