3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide

C43H33F6N6O3+ — CID 174159474

IUPAC3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1
InChIKeyGLXZFQJNWLFWGG-UHFFFAOYSA-O
MW795.76 g/mol
LogP10.05
Rot. Bonds9

About 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide

3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 174159474) has the molecular formula C43H33F6N6O3+ and a molecular weight of 795.76 g/mol. Its IUPAC name is 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
PubChem CID174159474
Molecular FormulaC43H33F6N6O3+
Molecular Weight795.76 g/mol
Exact Mass795.25
IUPAC Name3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1
InChIKeyGLXZFQJNWLFWGG-UHFFFAOYSA-O
XLogP10.05
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]furan-3-carboxamide
CID 118335423
ethane;2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]furan-3-carboxamide
CID 144908443
N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;N-[5-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]furan-3-carboxamide
CID 157441919
N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide
CID 166823047
2-[1-[(4-fluorophenyl)methyl]-3-(furan-3-carbonylamino)indol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazol-2-ium-4-carboxamide
CID 174159475
N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
CID 174159476
N-[1-(furan-3-carbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 56350075
2-methyl-N-[1-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]pyrazol-4-yl]furan-3-carboxamide
CID 45199369
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-2-methylfuran-3-carboxamide
CID 44540419
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]furan-3-carboxamide
CID 44540422
N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 123310910
2,5-dimethyl-N-(1,4,5,10-tetrahydropyrazolo[5,4-a]carbazol-7-yl)furan-3-carboxamide
CID 136396443

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide (CID 174159474) is 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide is Cc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is GLXZFQJNWLFWGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1.
What are the key properties of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 795.76 g/mol, XLogP of 10.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 174159474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).