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

C22H23BrN4O2 — CID 135897880

IUPAC6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCN(CC)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O2/c1-3-27(4-2)11-12-29-26-20-16-7-5-6-8-17(16)24-21(20)19-15-10-9-14(23)13-18(15)25-22(19)28/h5-10,13,25,28H,3-4,11-12H2,1-2H3/b26-20+
InChIKeyKTEKKLBSEYJNMU-LHLOQNFPSA-N
MW455.36 g/mol
LogP4.83
Rot. Bonds7

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

6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 135897880) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID135897880
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCN(CC)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O2/c1-3-27(4-2)11-12-29-26-20-16-7-5-6-8-17(16)24-21(20)19-15-10-9-14(23)13-18(15)25-22(19)28/h5-10,13,25,28H,3-4,11-12H2,1-2H3/b26-20+
InChIKeyKTEKKLBSEYJNMU-LHLOQNFPSA-N
XLogP4.83
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.83
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-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 135897880) is 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is CCN(CC)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is KTEKKLBSEYJNMU-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-3-27(4-2)11-12-29-26-20-16-7-5-6-8-17(16)24-21(20)19-15-10-9-14(23)13-18(15)25-22(19)28/h5-10,13,25,28H,3-4,11-12H2,1-2H3/b26-20+.
What are the key properties of 6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 455.36 g/mol, XLogP of 4.83, 7 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-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135897880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).