N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine

C34H38N4O3S — CID 164616626

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C34H38N4O3S/c39-42(40,26-12-3-1-4-13-26)38-24-20-29-32(38)18-11-19-33(29)41-25-23-35-21-9-2-10-22-36-34-27-14-5-7-16-30(27)37-31-17-8-6-15-28(31)34/h1,3-5,7,11-14,16,18-20,24,35H,2,6,8-10,15,17,21-23,25H2,(H,36,37)
InChIKeyKNLJKUJSHLRNIN-UHFFFAOYSA-N
MW582.77 g/mol
LogP6.56
Rot. Bonds13

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine (PubChem CID 164616626) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine
PubChem CID164616626
Molecular FormulaC34H38N4O3S
Molecular Weight582.77 g/mol
Exact Mass582.27
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C34H38N4O3S/c39-42(40,26-12-3-1-4-13-26)38-24-20-29-32(38)18-11-19-33(29)41-25-23-35-21-9-2-10-22-36-34-27-14-5-7-16-30(27)37-31-17-8-6-15-28(31)34/h1,3-5,7,11-14,16,18-20,24,35H,2,6,8-10,15,17,21-23,25H2,(H,36,37)
InChIKeyKNLJKUJSHLRNIN-UHFFFAOYSA-N
XLogP6.56
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)pentane-1,5-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine (CID 164616626) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine?
The InChIKey is KNLJKUJSHLRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3S/c39-42(40,26-12-3-1-4-13-26)38-24-20-29-32(38)18-11-19-33(29)41-25-23-35-21-9-2-10-22-36-34-27-14-5-7-16-30(27)37-31-17-8-6-15-28(31)34/h1,3-5,7,11-14,16,18-20,24,35H,2,6,8-10,15,17,21-23,25H2,(H,36,37).
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine has a molecular weight of 582.77 g/mol, XLogP of 6.56, 13 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)pentane-1,5-diamine is sourced from PubChem (CID 164616626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).