N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole

C31H40F3N7O5S2 — CID 158674056

IUPACN-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole
SMILESCC(=O)N(C)c1cc(N2CCN(S(C)(=O)=O)CC2)c2cc[nH]c2c1.C[C@H]1CN(S(C)(=O)=O)CCN1c1cc(C(F)(F)F)cc2[nH]ccc12
InChIInChI=1S/C16H22N4O3S.C15H18F3N3O2S/c1-12(21)18(2)13-10-15-14(4-5-17-15)16(11-13)19-6-8-20(9-7-19)24(3,22)23;1-10-9-20(24(2,22)23)5-6-21(10)14-8-11(15(16,17)18)7-13-12(14)3-4-19-13/h4-5,10-11,17H,6-9H2,1-3H3;3-4,7-8,10,19H,5-6,9H2,1-2H3/t;10-/m.0/s1
InChIKeyIEHHHGWXVSJPNC-CICJTZRQSA-N
MW711.83 g/mol
LogP3.89
Rot. Bonds5

About N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole

N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole (PubChem CID 158674056) has the molecular formula C31H40F3N7O5S2 and a molecular weight of 711.83 g/mol. Its IUPAC name is N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound NameN-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole
PubChem CID158674056
Molecular FormulaC31H40F3N7O5S2
Molecular Weight711.83 g/mol
Exact Mass711.25
IUPAC NameN-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole
SMILESCC(=O)N(C)c1cc(N2CCN(S(C)(=O)=O)CC2)c2cc[nH]c2c1.C[C@H]1CN(S(C)(=O)=O)CCN1c1cc(C(F)(F)F)cc2[nH]ccc12
InChIInChI=1S/C16H22N4O3S.C15H18F3N3O2S/c1-12(21)18(2)13-10-15-14(4-5-17-15)16(11-13)19-6-8-20(9-7-19)24(3,22)23;1-10-9-20(24(2,22)23)5-6-21(10)14-8-11(15(16,17)18)7-13-12(14)3-4-19-13/h4-5,10-11,17H,6-9H2,1-3H3;3-4,7-8,10,19H,5-6,9H2,1-2H3/t;10-/m.0/s1
InChIKeyIEHHHGWXVSJPNC-CICJTZRQSA-N
XLogP3.89
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(9-Methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 50903153
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 67441550
1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 49868782
1-(2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-9-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 49870811
1-(9-Methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 50903066
1-(9,15-Diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
CID 50903069
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
CID 155925952
N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
CID 156583301
N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
CID 156583302
N-[6-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
CID 177380890
N-[5-[1-(1,1-dipyridin-2-ylethyl)-4-(ethylsulfonylamino)indol-6-yl]-1-methyl-2-oxo-3-pyridinyl]acetamide
CID 177380891
N-[6-[5-[[4-(dimethylamino)phenyl]methylamino]-1-methyl-6-oxo-3-pyridinyl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
CID 177380892

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole?
The IUPAC name of N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole (CID 158674056) is N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole.
What is the SMILES notation for N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole?
The canonical SMILES for N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole is CC(=O)N(C)c1cc(N2CCN(S(C)(=O)=O)CC2)c2cc[nH]c2c1.C[C@H]1CN(S(C)(=O)=O)CCN1c1cc(C(F)(F)F)cc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole?
The InChIKey is IEHHHGWXVSJPNC-CICJTZRQSA-N. The full InChI is InChI=1S/C16H22N4O3S.C15H18F3N3O2S/c1-12(21)18(2)13-10-15-14(4-5-17-15)16(11-13)19-6-8-20(9-7-19)24(3,22)23;1-10-9-20(24(2,22)23)5-6-21(10)14-8-11(15(16,17)18)7-13-12(14)3-4-19-13/h4-5,10-11,17H,6-9H2,1-3H3;3-4,7-8,10,19H,5-6,9H2,1-2H3/t;10-/m.0/s1.
What are the key properties of N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole?
N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole has a molecular weight of 711.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)-1H-indol-6-yl]acetamide;4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-6-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 158674056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).