N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H36N4O10S — CID 171671722

IUPACN-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O3S.C6H8O7/c1-2-28(26,27)24-11-9-22(10-12-24)13-16-14-23(15-20(25)21-17-7-8-17)19-6-4-3-5-18(16)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,14,17H,2,7-13,15H2,1H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPTPNJUCIHQJGOR-UHFFFAOYSA-N
MW596.66 g/mol
LogP0.14
Rot. Bonds12

About N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671722) has the molecular formula C26H36N4O10S and a molecular weight of 596.66 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671722
Molecular FormulaC26H36N4O10S
Molecular Weight596.66 g/mol
Exact Mass596.22
IUPAC NameN-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O3S.C6H8O7/c1-2-28(26,27)24-11-9-22(10-12-24)13-16-14-23(15-20(25)21-17-7-8-17)19-6-4-3-5-18(16)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,14,17H,2,7-13,15H2,1H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPTPNJUCIHQJGOR-UHFFFAOYSA-N
XLogP0.14
TPSA206.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670485
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
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
CID 171671790
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171670478
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
N-cyclopropyl-2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetamide
CID 4028183
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
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
N-cyclopropyl-2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetamide
CID 53027959
2-[3-(benzenesulfonyl)indol-1-yl]-N-cyclododecylacetamide
CID 30554001
2-(3-benzoylindol-1-yl)-N-cyclohexylacetamide
CID 2202973
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671722) is N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCS(=O)(=O)N1CCN(Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PTPNJUCIHQJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.C6H8O7/c1-2-28(26,27)24-11-9-22(10-12-24)13-16-14-23(15-20(25)21-17-7-8-17)19-6-4-3-5-18(16)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,14,17H,2,7-13,15H2,1H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 0.14, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).