N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine

C34H37N5O2S — CID 134130413

IUPACN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C34H37N5O2S/c40-42(41,26-10-2-1-3-11-26)39-21-18-29-32(16-8-17-33(29)39)38-24-22-37(23-25-38)20-9-19-35-34-27-12-4-6-14-30(27)36-31-15-7-5-13-28(31)34/h1-4,6,8,10-12,14,16-18,21H,5,7,9,13,15,19-20,22-25H2,(H,35,36)
InChIKeyDHTIEPUWNIRXPY-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.93
Rot. Bonds8

About N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 134130413) has the molecular formula C34H37N5O2S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID134130413
Molecular FormulaC34H37N5O2S
Molecular Weight579.77 g/mol
Exact Mass579.27
IUPAC NameN-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C34H37N5O2S/c40-42(41,26-10-2-1-3-11-26)39-21-18-29-32(16-8-17-33(29)39)38-24-22-37(23-25-38)20-9-19-35-34-27-12-4-6-14-30(27)36-31-15-7-5-13-28(31)34/h1-4,6,8,10-12,14,16-18,21H,5,7,9,13,15,19-20,22-25H2,(H,35,36)
InChIKeyDHTIEPUWNIRXPY-UHFFFAOYSA-N
XLogP5.93
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.93
H-Bond Donors ≤ 51
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-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 134130413) is N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21.
What is the InChIKey of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is DHTIEPUWNIRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S/c40-42(41,26-10-2-1-3-11-26)39-21-18-29-32(16-8-17-33(29)39)38-24-22-37(23-25-38)20-9-19-35-34-27-12-4-6-14-30(27)36-31-15-7-5-13-28(31)34/h1-4,6,8,10-12,14,16-18,21H,5,7,9,13,15,19-20,22-25H2,(H,35,36).
What are the key properties of N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 579.77 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 134130413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).