[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate

C32H28N2O4S — CID 154562254

IUPAC[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cc4ccccc4n3OC(C)(C)C)c3cc4ccccc4nc23)cc1
InChIInChI=1S/C32H28N2O4S/c1-21-13-15-24(16-14-21)39(35,36)37-30-18-17-25(26-19-22-9-5-7-11-27(22)33-31(26)30)29-20-23-10-6-8-12-28(23)34(29)38-32(2,3)4/h5-20H,1-4H3
InChIKeyFHCIQFUUUAMBPL-UHFFFAOYSA-N
MW536.65 g/mol
LogP7.31
Rot. Bonds5

About [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate

[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate (PubChem CID 154562254) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate
PubChem CID154562254
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Name[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cc4ccccc4n3OC(C)(C)C)c3cc4ccccc4nc23)cc1
InChIInChI=1S/C32H28N2O4S/c1-21-13-15-24(16-14-21)39(35,36)37-30-18-17-25(26-19-22-9-5-7-11-27(22)33-31(26)30)29-20-23-10-6-8-12-28(23)34(29)38-32(2,3)4/h5-20H,1-4H3
InChIKeyFHCIQFUUUAMBPL-UHFFFAOYSA-N
XLogP7.31
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate (CID 154562254) is [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3cc4ccccc4n3OC(C)(C)C)c3cc4ccccc4nc23)cc1.
What is the InChIKey of [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is FHCIQFUUUAMBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-21-13-15-24(16-14-21)39(35,36)37-30-18-17-25(26-19-22-9-5-7-11-27(22)33-31(26)30)29-20-23-10-6-8-12-28(23)34(29)38-32(2,3)4/h5-20H,1-4H3.
What are the key properties of [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate?
[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 536.65 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154562254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).