2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

C53H49F6N7O11 — CID 158614373

IUPAC2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CC(=O)O)C(=O)Cn1cc(CCN)c2cc(OCc3cccc(C#N)c3)ccc21.N#Cc1ccc(COc2ccc3c(c2)c(CCN)cn3Cc2cccc(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3O3.C23H24N4O4.2C2HF3O2/c27-11-10-22-16-29(15-20-2-1-3-21(12-20)26(30)31)25-9-8-23(13-24(22)25)32-17-19-6-4-18(14-28)5-7-19;1-26(14-23(29)30)22(28)13-27-12-18(7-8-24)20-10-19(5-6-21(20)27)31-15-17-4-2-3-16(9-17)11-25;2*3-2(4,5)1(6)7/h1-9,12-13,16H,10-11,15,17,27H2,(H,30,31);2-6,9-10,12H,7-8,13-15,24H2,1H3,(H,29,30);2*(H,6,7)
InChIKeyHXFDLSNDBMVGFF-UHFFFAOYSA-N
MW1074.00 g/mol
LogP7.74
Rot. Bonds17

About 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158614373) has the molecular formula C53H49F6N7O11 and a molecular weight of 1074.00 g/mol. Its IUPAC name is 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID158614373
Molecular FormulaC53H49F6N7O11
Molecular Weight1074.00 g/mol
Exact Mass1073.34
IUPAC Name2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CC(=O)O)C(=O)Cn1cc(CCN)c2cc(OCc3cccc(C#N)c3)ccc21.N#Cc1ccc(COc2ccc3c(c2)c(CCN)cn3Cc2cccc(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3O3.C23H24N4O4.2C2HF3O2/c27-11-10-22-16-29(15-20-2-1-3-21(12-20)26(30)31)25-9-8-23(13-24(22)25)32-17-19-6-4-18(14-28)5-7-19;1-26(14-23(29)30)22(28)13-27-12-18(7-8-24)20-10-19(5-6-21(20)27)31-15-17-4-2-3-16(9-17)11-25;2*3-2(4,5)1(6)7/h1-9,12-13,16H,10-11,15,17,27H2,(H,30,31);2-6,9-10,12H,7-8,13-15,24H2,1H3,(H,29,30);2*(H,6,7)
InChIKeyHXFDLSNDBMVGFF-UHFFFAOYSA-N
XLogP7.74
TPSA297.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.00
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
2-phenoxybenzoyltryptophan derivative, R4C3
CID 44176156
2-phenoxybenzoyltryptophan derivative, R4C4
CID 44176157
(2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 57404299
1-[(3-carbamimidoylphenyl)methyl]-N-[(1R)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44326303
(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70685874
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70690010
(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70692183
3-[[6-[1-[[4-(Phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682151
3-[[6-[1-[[3-(Trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155531583
(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid
CID 122192338
(2S)-2-[[(2R)-3-[4-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-2-[(3,5-dimethylbenzoyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145974204

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 158614373) is 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is CN(CC(=O)O)C(=O)Cn1cc(CCN)c2cc(OCc3cccc(C#N)c3)ccc21.N#Cc1ccc(COc2ccc3c(c2)c(CCN)cn3Cc2cccc(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HXFDLSNDBMVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3.C23H24N4O4.2C2HF3O2/c27-11-10-22-16-29(15-20-2-1-3-21(12-20)26(30)31)25-9-8-23(13-24(22)25)32-17-19-6-4-18(14-28)5-7-19;1-26(14-23(29)30)22(28)13-27-12-18(7-8-24)20-10-19(5-6-21(20)27)31-15-17-4-2-3-16(9-17)11-25;2*3-2(4,5)1(6)7/h1-9,12-13,16H,10-11,15,17,27H2,(H,30,31);2-6,9-10,12H,7-8,13-15,24H2,1H3,(H,29,30);2*(H,6,7).
What are the key properties of 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?
2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1074.00 g/mol, XLogP of 7.74, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-aminoethyl)-5-[(3-cyanophenyl)methoxy]indol-1-yl]acetyl]-methylamino]acetic acid;3-[[3-(2-aminoethyl)-5-[(4-cyanophenyl)methoxy]indol-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158614373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).