ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H32N4O11 — CID 171671792

IUPACethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cn(CC(N)=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O4.C6H8O7/c1-2-27-18(25)9-16-19(26)21-7-8-22(16)10-13-11-23(12-17(20)24)15-6-4-3-5-14(13)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,16H,2,7-10,12H2,1H3,(H2,20,24)(H,21,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBRDVVYPBENFQLK-UHFFFAOYSA-N
MW564.55 g/mol
LogP-0.87
Rot. Bonds12

About ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671792) has the molecular formula C25H32N4O11 and a molecular weight of 564.55 g/mol. Its IUPAC name is ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671792
Molecular FormulaC25H32N4O11
Molecular Weight564.55 g/mol
Exact Mass564.21
IUPAC Nameethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cn(CC(N)=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O4.C6H8O7/c1-2-27-18(25)9-16-19(26)21-7-8-22(16)10-13-11-23(12-17(20)24)15-6-4-3-5-14(13)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,16H,2,7-10,12H2,1H3,(H2,20,24)(H,21,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBRDVVYPBENFQLK-UHFFFAOYSA-N
XLogP-0.87
TPSA238.79 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2997439
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
CID 171671790
ethyl 2-[(2S)-1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
CID 7172640
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2996935
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
ethyl 2-[(2S)-1-[(2,3-dioxoindol-1-yl)methyl]-3-oxopiperazin-2-yl]acetate
CID 7340067
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171671254
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671792) is ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(=O)CC1C(=O)NCCN1Cc1cn(CC(N)=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BRDVVYPBENFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.C6H8O7/c1-2-27-18(25)9-16-19(26)21-7-8-22(16)10-13-11-23(12-17(20)24)15-6-4-3-5-14(13)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11,16H,2,7-10,12H2,1H3,(H2,20,24)(H,21,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 564.55 g/mol, XLogP of -0.87, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[1-(2-amino-2-oxoethyl)indol-3-yl]methyl]-3-oxopiperazin-2-yl]acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).