3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide

C44H32F6N4O2S2 — CID 166822979

IUPAC3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3csc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C44H32F6N4O2S2/c1-25-17-18-57-39(25)41(55)52-36-23-54(21-28-9-14-31(15-10-28)44(48,49)50)38-16-11-29(19-33(36)38)34-24-58-40(26(34)2)42(56)51-35-22-53(37-6-4-3-5-32(35)37)20-27-7-12-30(13-8-27)43(45,46)47/h3-19,22-24H,20-21H2,1-2H3,(H,51,56)(H,52,55)
InChIKeyIOSODKTZPLPYSJ-UHFFFAOYSA-N
MW826.89 g/mol
LogP12.64
Rot. Bonds9

About 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide

3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide (PubChem CID 166822979) has the molecular formula C44H32F6N4O2S2 and a molecular weight of 826.89 g/mol. Its IUPAC name is 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide
PubChem CID166822979
Molecular FormulaC44H32F6N4O2S2
Molecular Weight826.89 g/mol
Exact Mass826.19
IUPAC Name3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3csc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C44H32F6N4O2S2/c1-25-17-18-57-39(25)41(55)52-36-23-54(21-28-9-14-31(15-10-28)44(48,49)50)38-16-11-29(19-33(36)38)34-24-58-40(26(34)2)42(56)51-35-22-53(37-6-4-3-5-32(35)37)20-27-7-12-30(13-8-27)43(45,46)47/h3-19,22-24H,20-21H2,1-2H3,(H,51,56)(H,52,55)
InChIKeyIOSODKTZPLPYSJ-UHFFFAOYSA-N
XLogP12.64
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.89
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide (CID 166822979) is 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3csc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide?
The InChIKey is IOSODKTZPLPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F6N4O2S2/c1-25-17-18-57-39(25)41(55)52-36-23-54(21-28-9-14-31(15-10-28)44(48,49)50)38-16-11-29(19-33(36)38)34-24-58-40(26(34)2)42(56)51-35-22-53(37-6-4-3-5-32(35)37)20-27-7-12-30(13-8-27)43(45,46)47/h3-19,22-24H,20-21H2,1-2H3,(H,51,56)(H,52,55).
What are the key properties of 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide?
3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide has a molecular weight of 826.89 g/mol, XLogP of 12.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[(3-methylthiophene-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 166822979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).