tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C38H36F4N2O3 — CID 78011155

IUPACtert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3F)cc12
InChIInChI=1S/C38H36F4N2O3/c1-22-24(3)44(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(46)47-37(4,5)6)34-18-15-27(19-32(22)34)35(45)43-23(2)29-17-16-28(20-33(29)39)38(40,41)42/h7-20,23H,21H2,1-6H3,(H,43,45)
InChIKeyNFACNELYIJFQSE-UHFFFAOYSA-N
MW644.71 g/mol
LogP9.58
Rot. Bonds7

About tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 78011155) has the molecular formula C38H36F4N2O3 and a molecular weight of 644.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
PubChem CID78011155
Molecular FormulaC38H36F4N2O3
Molecular Weight644.71 g/mol
Exact Mass644.27
IUPAC Nametert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3F)cc12
InChIInChI=1S/C38H36F4N2O3/c1-22-24(3)44(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(46)47-37(4,5)6)34-18-15-27(19-32(22)34)35(45)43-23(2)29-17-16-28(20-33(29)39)38(40,41)42/h7-20,23H,21H2,1-6H3,(H,43,45)
InChIKeyNFACNELYIJFQSE-UHFFFAOYSA-N
XLogP9.58
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 78011155) is tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3F)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NFACNELYIJFQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F4N2O3/c1-22-24(3)44(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(46)47-37(4,5)6)34-18-15-27(19-32(22)34)35(45)43-23(2)29-17-16-28(20-33(29)39)38(40,41)42/h7-20,23H,21H2,1-6H3,(H,43,45).
What are the key properties of tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 644.71 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 78011155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).