3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide

C25H30N4O3S — CID 58880084

IUPAC3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cnc2[nH]c3c(OCCCN(C)C)ccc(-c4cccc(S(=O)(=O)N(C)C)c4)c3c2c1
InChIInChI=1S/C25H30N4O3S/c1-17-14-21-23-20(18-8-6-9-19(15-18)33(30,31)29(4)5)10-11-22(32-13-7-12-28(2)3)24(23)27-25(21)26-16-17/h6,8-11,14-16H,7,12-13H2,1-5H3,(H,26,27)
InChIKeyFGUMETUPJIPADX-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.27
Rot. Bonds8

About 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide

3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 58880084) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID58880084
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cnc2[nH]c3c(OCCCN(C)C)ccc(-c4cccc(S(=O)(=O)N(C)C)c4)c3c2c1
InChIInChI=1S/C25H30N4O3S/c1-17-14-21-23-20(18-8-6-9-19(15-18)33(30,31)29(4)5)10-11-22(32-13-7-12-28(2)3)24(23)27-25(21)26-16-17/h6,8-11,14-16H,7,12-13H2,1-5H3,(H,26,27)
InChIKeyFGUMETUPJIPADX-UHFFFAOYSA-N
XLogP4.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide (CID 58880084) is 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide is Cc1cnc2[nH]c3c(OCCCN(C)C)ccc(-c4cccc(S(=O)(=O)N(C)C)c4)c3c2c1.
What is the InChIKey of 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FGUMETUPJIPADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-14-21-23-20(18-8-6-9-19(15-18)33(30,31)29(4)5)10-11-22(32-13-7-12-28(2)3)24(23)27-25(21)26-16-17/h6,8-11,14-16H,7,12-13H2,1-5H3,(H,26,27).
What are the key properties of 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide?
3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58880084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).