N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

C36H34F3N5O2S — CID 58790658

IUPACN-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCNc1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H34F3N5O2S/c1-43(2)20-8-19-40-27-15-13-24(14-16-27)31-23-41-35-34(33(31)25-9-5-4-6-10-25)30-22-28(17-18-32(30)42-35)44(3)47(45,46)29-12-7-11-26(21-29)36(37,38)39/h4-7,9-18,21-23,40H,8,19-20H2,1-3H3,(H,41,42)
InChIKeyUPICORAGVCYRPP-UHFFFAOYSA-N
MW657.76 g/mol
LogP8.26
Rot. Bonds10

About N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58790658) has the molecular formula C36H34F3N5O2S and a molecular weight of 657.76 g/mol. Its IUPAC name is N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58790658
Molecular FormulaC36H34F3N5O2S
Molecular Weight657.76 g/mol
Exact Mass657.24
IUPAC NameN-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCNc1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H34F3N5O2S/c1-43(2)20-8-19-40-27-15-13-24(14-16-27)31-23-41-35-34(33(31)25-9-5-4-6-10-25)30-22-28(17-18-32(30)42-35)44(3)47(45,46)29-12-7-11-26(21-29)36(37,38)39/h4-7,9-18,21-23,40H,8,19-20H2,1-3H3,(H,41,42)
InChIKeyUPICORAGVCYRPP-UHFFFAOYSA-N
XLogP8.26
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 58.26
H-Bond Donors ≤ 52
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 N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58790658) is N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCCNc1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UPICORAGVCYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N5O2S/c1-43(2)20-8-19-40-27-15-13-24(14-16-27)31-23-41-35-34(33(31)25-9-5-4-6-10-25)30-22-28(17-18-32(30)42-35)44(3)47(45,46)29-12-7-11-26(21-29)36(37,38)39/h4-7,9-18,21-23,40H,8,19-20H2,1-3H3,(H,41,42).
What are the key properties of N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 657.76 g/mol, XLogP of 8.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(dimethylamino)propylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58790658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).