N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine

C35H40N4O3S — CID 164627753

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C35H40N4O3S/c40-43(41,27-13-4-3-5-14-27)39-25-21-30-33(39)19-12-20-34(30)42-26-24-36-22-10-1-2-11-23-37-35-28-15-6-8-17-31(28)38-32-18-9-7-16-29(32)35/h3-6,8,12-15,17,19-21,25,36H,1-2,7,9-11,16,18,22-24,26H2,(H,37,38)
InChIKeyLVNXXZKRROEUAK-UHFFFAOYSA-N
MW596.80 g/mol
LogP6.95
Rot. Bonds14

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine (PubChem CID 164627753) has the molecular formula C35H40N4O3S and a molecular weight of 596.80 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
PubChem CID164627753
Molecular FormulaC35H40N4O3S
Molecular Weight596.80 g/mol
Exact Mass596.28
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C35H40N4O3S/c40-43(41,27-13-4-3-5-14-27)39-25-21-30-33(39)19-12-20-34(30)42-26-24-36-22-10-1-2-11-23-37-35-28-15-6-8-17-31(28)38-32-18-9-7-16-29(32)35/h3-6,8,12-15,17,19-21,25,36H,1-2,7,9-11,16,18,22-24,26H2,(H,37,38)
InChIKeyLVNXXZKRROEUAK-UHFFFAOYSA-N
XLogP6.95
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 56.95
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)hexane-1,6-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)hexane-1,6-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine (CID 164627753) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
The InChIKey is LVNXXZKRROEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3S/c40-43(41,27-13-4-3-5-14-27)39-25-21-30-33(39)19-12-20-34(30)42-26-24-36-22-10-1-2-11-23-37-35-28-15-6-8-17-31(28)38-32-18-9-7-16-29(32)35/h3-6,8,12-15,17,19-21,25,36H,1-2,7,9-11,16,18,22-24,26H2,(H,37,38).
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine has a molecular weight of 596.80 g/mol, XLogP of 6.95, 14 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)hexane-1,6-diamine is sourced from PubChem (CID 164627753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).