[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone

C22H23BrN4O2 — CID 135922020

IUPAC[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc(/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)C1
InChIInChI=1S/C22H23BrN4O2/c1-13-9-14(2)12-27(11-13)22(29)15-3-6-17(7-4-15)25-26-20-18-10-16(23)5-8-19(18)24-21(20)28/h3-8,10,13-14,24,28H,9,11-12H2,1-2H3/b26-25+
InChIKeyMXGNROHQVFBNOD-OCEACIFDSA-N
MW455.36 g/mol
LogP6.17
Rot. Bonds3

About [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone

[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 135922020) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID135922020
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc(/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)C1
InChIInChI=1S/C22H23BrN4O2/c1-13-9-14(2)12-27(11-13)22(29)15-3-6-17(7-4-15)25-26-20-18-10-16(23)5-8-19(18)24-21(20)28/h3-8,10,13-14,24,28H,9,11-12H2,1-2H3/b26-25+
InChIKeyMXGNROHQVFBNOD-OCEACIFDSA-N
XLogP6.17
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 135922020) is [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)c2ccc(/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)C1.
What is the InChIKey of [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is MXGNROHQVFBNOD-OCEACIFDSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-13-9-14(2)12-27(11-13)22(29)15-3-6-17(7-4-15)25-26-20-18-10-16(23)5-8-19(18)24-21(20)28/h3-8,10,13-14,24,28H,9,11-12H2,1-2H3/b26-25+.
What are the key properties of [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 455.36 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 135922020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).