N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine

C24H26N4O3S — CID 44534618

IUPACN-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine
SMILESCOc1ccnc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H26N4O3S/c1-31-20-12-15-27-24(16-20)26-14-7-13-25-17-19-18-28(23-11-6-5-10-22(19)23)32(29,30)21-8-3-2-4-9-21/h2-6,8-12,15-16,18,25H,7,13-14,17H2,1H3,(H,26,27)
InChIKeyPRQUKZKWKVAAMI-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.87
Rot. Bonds10

About N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine

N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine (PubChem CID 44534618) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine
PubChem CID44534618
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine
SMILESCOc1ccnc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H26N4O3S/c1-31-20-12-15-27-24(16-20)26-14-7-13-25-17-19-18-28(23-11-6-5-10-22(19)23)32(29,30)21-8-3-2-4-9-21/h2-6,8-12,15-16,18,25H,7,13-14,17H2,1H3,(H,26,27)
InChIKeyPRQUKZKWKVAAMI-UHFFFAOYSA-N
XLogP3.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.87
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-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine (CID 44534618) is N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine is COc1ccnc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine?
The InChIKey is PRQUKZKWKVAAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-31-20-12-15-27-24(16-20)26-14-7-13-25-17-19-18-28(23-11-6-5-10-22(19)23)32(29,30)21-8-3-2-4-9-21/h2-6,8-12,15-16,18,25H,7,13-14,17H2,1H3,(H,26,27).
What are the key properties of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine?
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine has a molecular weight of 450.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxy-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 44534618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).