2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide

C30H38N4O9 — CID 171671790

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1OCCN1CCN(Cc2cn(CC(N)=O)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H30N4O2.C6H8O7/c1-19-6-2-5-9-23(19)30-15-14-26-10-12-27(13-11-26)16-20-17-28(18-24(25)29)22-8-4-3-7-21(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,17H,10-16,18H2,1H3,(H2,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQPDRADFBPMCJOW-UHFFFAOYSA-N
MW598.65 g/mol
LogP1.38
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide (PubChem CID 171671790) has the molecular formula C30H38N4O9 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
PubChem CID171671790
Molecular FormulaC30H38N4O9
Molecular Weight598.65 g/mol
Exact Mass598.26
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1OCCN1CCN(Cc2cn(CC(N)=O)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H30N4O2.C6H8O7/c1-19-6-2-5-9-23(19)30-15-14-26-10-12-27(13-11-26)16-20-17-28(18-24(25)29)22-8-4-3-7-21(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,17H,10-16,18H2,1H3,(H2,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQPDRADFBPMCJOW-UHFFFAOYSA-N
XLogP1.38
TPSA195.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide (CID 171671790) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide is Cc1ccccc1OCCN1CCN(Cc2cn(CC(N)=O)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide?
The InChIKey is QPDRADFBPMCJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.C6H8O7/c1-19-6-2-5-9-23(19)30-15-14-26-10-12-27(13-11-26)16-20-17-28(18-24(25)29)22-8-4-3-7-21(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,17H,10-16,18H2,1H3,(H2,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide has a molecular weight of 598.65 g/mol, XLogP of 1.38, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 171671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).