N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

C39H39N5O3S — CID 58791075

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)N(C)c2ccc(-c3cnc4[nH]c5ccc(CS(=O)(=O)c6ccccc6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C39H39N5O3S/c1-42-21-23-44(24-22-42)20-19-36(45)43(2)31-16-14-29(15-17-31)34-26-40-39-38(37(34)30-9-5-3-6-10-30)33-25-28(13-18-35(33)41-39)27-48(46,47)32-11-7-4-8-12-32/h3-18,25-26H,19-24,27H2,1-2H3,(H,40,41)
InChIKeyQWMVIUXVNJSOHK-UHFFFAOYSA-N
MW657.84 g/mol
LogP6.62
Rot. Bonds9

About N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 58791075) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID58791075
Molecular FormulaC39H39N5O3S
Molecular Weight657.84 g/mol
Exact Mass657.28
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)N(C)c2ccc(-c3cnc4[nH]c5ccc(CS(=O)(=O)c6ccccc6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C39H39N5O3S/c1-42-21-23-44(24-22-42)20-19-36(45)43(2)31-16-14-29(15-17-31)34-26-40-39-38(37(34)30-9-5-3-6-10-30)33-25-28(13-18-35(33)41-39)27-48(46,47)32-11-7-4-8-12-32/h3-18,25-26H,19-24,27H2,1-2H3,(H,40,41)
InChIKeyQWMVIUXVNJSOHK-UHFFFAOYSA-N
XLogP6.62
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 58790793
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide
CID 58790552
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide
CID 58790955
N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide
CID 89385970
N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide
CID 89386025
2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide
CID 143364232
3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole
CID 58790759
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58790834
N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 143364315
N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
CID 143364180
3-(4-methylphenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-amine
CID 143364157

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide (CID 58791075) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)N(C)c2ccc(-c3cnc4[nH]c5ccc(CS(=O)(=O)c6ccccc6)cc5c4c3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is QWMVIUXVNJSOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3S/c1-42-21-23-44(24-22-42)20-19-36(45)43(2)31-16-14-29(15-17-31)34-26-40-39-38(37(34)30-9-5-3-6-10-30)33-25-28(13-18-35(33)41-39)27-48(46,47)32-11-7-4-8-12-32/h3-18,25-26H,19-24,27H2,1-2H3,(H,40,41).
What are the key properties of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 657.84 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 58791075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).