N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

C45H60F3N9O9S3 — CID 159458287

IUPACN-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N5O3S.C21H30N4O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-4-22-29(27,28)25-19-6-5-16(21(26)24-11-7-15(2)8-12-24)13-17(19)18-14-23(3)10-9-20(18)25;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;5-6,13,15,22H,4,7-12,14H2,1-3H3;(H,5,6,7)/q+1;;/p-1
InChIKeyLUGLNXXTGNDOLD-UHFFFAOYSA-M
MW1024.22 g/mol
LogP4.02
Rot. Bonds7

About N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (PubChem CID 159458287) has the molecular formula C45H60F3N9O9S3 and a molecular weight of 1024.22 g/mol. Its IUPAC name is N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
PubChem CID159458287
Molecular FormulaC45H60F3N9O9S3
Molecular Weight1024.22 g/mol
Exact Mass1023.36
IUPAC NameN-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N5O3S.C21H30N4O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-4-22-29(27,28)25-19-6-5-16(21(26)24-11-7-15(2)8-12-24)13-17(19)18-14-23(3)10-9-20(18)25;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;5-6,13,15,22H,4,7-12,14H2,1-3H3;(H,5,6,7)/q+1;;/p-1
InChIKeyLUGLNXXTGNDOLD-UHFFFAOYSA-M
XLogP4.02
TPSA203.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 57396173
N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452594
(R or S)-5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)-1''''-((trifluoromethyl)sulfonyl) spiro[indoline-3,2''''-pyrrolidin]-2-one
CID 131964938
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide; N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 15955597
US20240335431, Example 37
CID 172193345
N-[3-[1-(dimethylsulfamoyl)indol-3-yl]-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-ylidene]-2-fluorobenzamide
CID 145917601
4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11479551
N-[1-[(1-methylimidazol-4-yl)methyl]piperidin-4-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
CID 44176734
N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58345140
5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-8-[(4-methylpiperidin-1-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole TFA salt
CID 86641499
1-({2-(tert-butoxycarbonyl)-8-[(4-methylpiperidin-1-yl)carbonyl]-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl}sulfonyl)-3-methyl-1H-imidazol-3-ium triflate
CID 86641500
[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
CID 90761492

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The IUPAC name of N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (CID 159458287) is N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.
What is the SMILES notation for N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The canonical SMILES for N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The InChIKey is LUGLNXXTGNDOLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N5O3S.C21H30N4O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-4-22-29(27,28)25-19-6-5-16(21(26)24-11-7-15(2)8-12-24)13-17(19)18-14-23(3)10-9-20(18)25;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;5-6,13,15,22H,4,7-12,14H2,1-3H3;(H,5,6,7)/q+1;;/p-1.
What are the key properties of N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate has a molecular weight of 1024.22 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is sourced from PubChem (CID 159458287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).