5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C25H22BrN5O2 — CID 137048854

IUPAC5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN(CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21)Cc1ccccn1
InChIInChI=1S/C25H22BrN5O2/c1-31(15-17-6-4-5-11-27-17)12-13-33-30-23-18-7-2-3-8-20(18)28-24(23)22-19-14-16(26)9-10-21(19)29-25(22)32/h2-11,14,29,32H,12-13,15H2,1H3
InChIKeyYEEBSPOIXVHHKI-UHFFFAOYSA-N
MW504.39 g/mol
LogP5.02
Rot. Bonds7

About 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 137048854) has the molecular formula C25H22BrN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID137048854
Molecular FormulaC25H22BrN5O2
Molecular Weight504.39 g/mol
Exact Mass503.10
IUPAC Name5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN(CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21)Cc1ccccn1
InChIInChI=1S/C25H22BrN5O2/c1-31(15-17-6-4-5-11-27-17)12-13-33-30-23-18-7-2-3-8-20(18)28-24(23)22-19-14-16(26)9-10-21(19)29-25(22)32/h2-11,14,29,32H,12-13,15H2,1H3
InChIKeyYEEBSPOIXVHHKI-UHFFFAOYSA-N
XLogP5.02
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 137048854) is 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CN(CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21)Cc1ccccn1.
What is the InChIKey of 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is YEEBSPOIXVHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2/c1-31(15-17-6-4-5-11-27-17)12-13-33-30-23-18-7-2-3-8-20(18)28-24(23)22-19-14-16(26)9-10-21(19)29-25(22)32/h2-11,14,29,32H,12-13,15H2,1H3.
What are the key properties of 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 504.39 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 137048854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).