methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C53H44F6N4O6 — CID 157487557

IUPACmethyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23F3N2O3.C26H21F3N2O3/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-16(18-8-10-20(11-9-18)25(33)34)30-24(32)22-7-3-5-19-12-13-31(23(19)22)15-17-4-2-6-21(14-17)26(27,28)29/h3-15,17H,16H2,1-2H3,(H,31,33);2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t17-;16-/m00/s1
InChIKeyBWWVMILTAXCRDZ-KLTJRSTASA-N
MW946.94 g/mol
LogP11.88
Rot. Bonds12

About methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 157487557) has the molecular formula C53H44F6N4O6 and a molecular weight of 946.94 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID157487557
Molecular FormulaC53H44F6N4O6
Molecular Weight946.94 g/mol
Exact Mass946.32
IUPAC Namemethyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23F3N2O3.C26H21F3N2O3/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-16(18-8-10-20(11-9-18)25(33)34)30-24(32)22-7-3-5-19-12-13-31(23(19)22)15-17-4-2-6-21(14-17)26(27,28)29/h3-15,17H,16H2,1-2H3,(H,31,33);2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t17-;16-/m00/s1
InChIKeyBWWVMILTAXCRDZ-KLTJRSTASA-N
XLogP11.88
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.94
LogP ≤ 511.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
(S)-4-(1-(1-(3-chlorobenzyl)-5-fluoro-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890616
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 73347241
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 73353324
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
CID 146000258
CID 146000258

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 157487557) is methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BWWVMILTAXCRDZ-KLTJRSTASA-N. The full InChI is InChI=1S/C27H23F3N2O3.C26H21F3N2O3/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-16(18-8-10-20(11-9-18)25(33)34)30-24(32)22-7-3-5-19-12-13-31(23(19)22)15-17-4-2-6-21(14-17)26(27,28)29/h3-15,17H,16H2,1-2H3,(H,31,33);2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t17-;16-/m00/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 946.94 g/mol, XLogP of 11.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 157487557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).