N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine

C32H34N4O3S — CID 164612723

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C32H34N4O3S/c37-40(38,24-10-2-1-3-11-24)36-22-18-27-30(36)16-8-17-31(27)39-23-21-33-19-9-20-34-32-25-12-4-6-14-28(25)35-29-15-7-5-13-26(29)32/h1-4,6,8,10-12,14,16-18,22,33H,5,7,9,13,15,19-21,23H2,(H,34,35)
InChIKeyRWNBLJVFRIOUKS-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.78
Rot. Bonds11

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine (PubChem CID 164612723) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine
PubChem CID164612723
Molecular FormulaC32H34N4O3S
Molecular Weight554.72 g/mol
Exact Mass554.24
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C32H34N4O3S/c37-40(38,24-10-2-1-3-11-24)36-22-18-27-30(36)16-8-17-31(27)39-23-21-33-19-9-20-34-32-25-12-4-6-14-28(25)35-29-15-7-5-13-26(29)32/h1-4,6,8,10-12,14,16-18,22,33H,5,7,9,13,15,19-21,23H2,(H,34,35)
InChIKeyRWNBLJVFRIOUKS-UHFFFAOYSA-N
XLogP5.78
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine 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 N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine (CID 164612723) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine?
The InChIKey is RWNBLJVFRIOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c37-40(38,24-10-2-1-3-11-24)36-22-18-27-30(36)16-8-17-31(27)39-23-21-33-19-9-20-34-32-25-12-4-6-14-28(25)35-29-15-7-5-13-26(29)32/h1-4,6,8,10-12,14,16-18,22,33H,5,7,9,13,15,19-21,23H2,(H,34,35).
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine has a molecular weight of 554.72 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine is sourced from PubChem (CID 164612723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).