ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride

C72H76Cl2F6N12O14 — CID 158264635

IUPACethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCCOC(=O)CN.CCOC(=O)CNC(=O)c1ccc2[nH]ccc2c1.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2[nH]ccc2c1.O=C(O)CNC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]ccc2c1.O=C(c1ccccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C23H21F3N4O3.C13H14N2O3.C12H13F3N2O.C11H10N2O3.C9H7NO2.C4H9NO2.2ClH/c24-23(25,26)18-4-2-1-3-17(18)22(33)30-11-9-29(10-12-30)20(31)14-28-21(32)16-5-6-19-15(13-16)7-8-27-19;1-2-18-12(16)8-15-13(17)10-3-4-11-9(7-10)5-6-14-11;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;14-10(15)6-13-11(16)8-1-2-9-7(5-8)3-4-12-9;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-2-7-4(6)3-5;;/h1-8,13,27H,9-12,14H2,(H,28,32);3-7,14H,2,8H2,1H3,(H,15,17);1-4,16H,5-8H2;1-5,12H,6H2,(H,13,16)(H,14,15);1-5,10H,(H,11,12);2-3,5H2,1H3;2*1H
InChIKeyTWTRYCSQSLWHMY-UHFFFAOYSA-N
MW1518.36 g/mol
LogP9.31
Rot. Bonds15

About ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride

ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 158264635) has the molecular formula C72H76Cl2F6N12O14 and a molecular weight of 1518.36 g/mol. Its IUPAC name is ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID158264635
Molecular FormulaC72H76Cl2F6N12O14
Molecular Weight1518.36 g/mol
Exact Mass1516.49
IUPAC Nameethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCCOC(=O)CN.CCOC(=O)CNC(=O)c1ccc2[nH]ccc2c1.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2[nH]ccc2c1.O=C(O)CNC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]ccc2c1.O=C(c1ccccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C23H21F3N4O3.C13H14N2O3.C12H13F3N2O.C11H10N2O3.C9H7NO2.C4H9NO2.2ClH/c24-23(25,26)18-4-2-1-3-17(18)22(33)30-11-9-29(10-12-30)20(31)14-28-21(32)16-5-6-19-15(13-16)7-8-27-19;1-2-18-12(16)8-15-13(17)10-3-4-11-9(7-10)5-6-14-11;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;14-10(15)6-13-11(16)8-1-2-9-7(5-8)3-4-12-9;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-2-7-4(6)3-5;;/h1-8,13,27H,9-12,14H2,(H,28,32);3-7,14H,2,8H2,1H3,(H,15,17);1-4,16H,5-8H2;1-5,12H,6H2,(H,13,16)(H,14,15);1-5,10H,(H,11,12);2-3,5H2,1H3;2*1H
InChIKeyTWTRYCSQSLWHMY-UHFFFAOYSA-N
XLogP9.31
TPSA376.64 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.36
LogP ≤ 59.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606586
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606551
(8R,11S,14R,17S,23R,26S,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
CID 177653843
7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
CID 166140213
(1S,5S,8S,14S,17S,23S,26S)-3,14-dibenzyl-1-hydroxy-23-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-5-[(1R)-1-phenylmethoxyethyl]-3,6,12,15,21,24,27,30-octazapentacyclo[28.7.0.08,12.017,21.032,37]heptatriaconta-32,34,36-triene-4,7,13,16,22,25,28,31-octone
CID 177652396
(5S,11S,14S,20S,23S,26S,30R)-14,28-dibenzyl-30-hydroxy-5-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-23-[(1R)-1-phenylmethoxyethyl]-1,4,7,13,16,22,25,28-octazapentacyclo[28.7.0.07,11.016,20.031,36]heptatriaconta-31,33,35-triene-3,6,12,15,21,24,27,37-octone
CID 177653604
(1S,5S,11S,14S,20S,23S,26S)-3,11-dibenzyl-1-hydroxy-20-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-26-[(1R)-1-phenylmethoxyethyl]-3,9,12,18,21,24,27,30-octazapentacyclo[28.7.0.05,9.014,18.032,37]heptatriaconta-32,34,36-triene-4,10,13,19,22,25,28,31-octone
CID 177654883
(8S,11S,14S,17S,23S,26S,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
CID 177654898
(8S,11S,17S,20S,23S,26S,30S)-11,28-dibenzyl-30-hydroxy-26-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-20-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,19,22,25,28-octazapentacyclo[28.7.0.04,8.013,17.031,36]heptatriaconta-31,33,35-triene-3,9,12,18,21,24,27,37-octone
CID 177655374
(1R,5S,11S,14S,17S,20S,26S)-3,26-dibenzyl-1-hydroxy-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-17-[(1R)-1-phenylmethoxyethyl]-3,9,12,15,18,24,27,30-octazapentacyclo[28.7.0.05,9.020,24.032,37]heptatriaconta-32,34,36-triene-4,10,13,16,19,25,28,31-octone
CID 177655677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 158264635) is ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride is CCOC(=O)CN.CCOC(=O)CNC(=O)c1ccc2[nH]ccc2c1.Cl.Cl.O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2[nH]ccc2c1.O=C(O)CNC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]ccc2c1.O=C(c1ccccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is TWTRYCSQSLWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3.C13H14N2O3.C12H13F3N2O.C11H10N2O3.C9H7NO2.C4H9NO2.2ClH/c24-23(25,26)18-4-2-1-3-17(18)22(33)30-11-9-29(10-12-30)20(31)14-28-21(32)16-5-6-19-15(13-16)7-8-27-19;1-2-18-12(16)8-15-13(17)10-3-4-11-9(7-10)5-6-14-11;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;14-10(15)6-13-11(16)8-1-2-9-7(5-8)3-4-12-9;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-2-7-4(6)3-5;;/h1-8,13,27H,9-12,14H2,(H,28,32);3-7,14H,2,8H2,1H3,(H,15,17);1-4,16H,5-8H2;1-5,12H,6H2,(H,13,16)(H,14,15);1-5,10H,(H,11,12);2-3,5H2,1H3;2*1H.
What are the key properties of ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride?
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 1518.36 g/mol, XLogP of 9.31, 15 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 158264635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).