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

C31H32N4O3S — CID 164614987

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C31H32N4O3S/c36-39(37,23-9-2-1-3-10-23)35-21-17-26-29(35)15-8-16-30(26)38-22-20-32-18-19-33-31-24-11-4-6-13-27(24)34-28-14-7-5-12-25(28)31/h1-4,6,8-11,13,15-17,21,32H,5,7,12,14,18-20,22H2,(H,33,34)
InChIKeyZJGZDAGZMPYZKM-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.39
Rot. Bonds10

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

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine (PubChem CID 164614987) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine
PubChem CID164614987
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C31H32N4O3S/c36-39(37,23-9-2-1-3-10-23)35-21-17-26-29(35)15-8-16-30(26)38-22-20-32-18-19-33-31-24-11-4-6-13-27(24)34-28-14-7-5-12-25(28)31/h1-4,6,8-11,13,15-17,21,32H,5,7,12,14,18-20,22H2,(H,33,34)
InChIKeyZJGZDAGZMPYZKM-UHFFFAOYSA-N
XLogP5.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.39
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)ethane-1,2-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine (CID 164614987) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNc3c4c(nc5ccccc35)CCCC4)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine?
The InChIKey is ZJGZDAGZMPYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c36-39(37,23-9-2-1-3-10-23)35-21-17-26-29(35)15-8-16-30(26)38-22-20-32-18-19-33-31-24-11-4-6-13-27(24)34-28-14-7-5-12-25(28)31/h1-4,6,8-11,13,15-17,21,32H,5,7,12,14,18-20,22H2,(H,33,34).
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine has a molecular weight of 540.69 g/mol, XLogP of 5.39, 10 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)ethane-1,2-diamine is sourced from PubChem (CID 164614987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).