3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid

C22H28N6O5S — CID 67759124

IUPAC3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid
SMILESCNS(=O)(=O)Cc1ccc2[nH]c(C(=O)O)c(CCN3CCN(c4ncncc4OC)CC3)c2c1
InChIInChI=1S/C22H28N6O5S/c1-23-34(31,32)13-15-3-4-18-17(11-15)16(20(26-18)22(29)30)5-6-27-7-9-28(10-8-27)21-19(33-2)12-24-14-25-21/h3-4,11-12,14,23,26H,5-10,13H2,1-2H3,(H,29,30)
InChIKeyAORYAARAPRVOKD-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.08
Rot. Bonds9

About 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid

3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid (PubChem CID 67759124) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid
PubChem CID67759124
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Name3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid
SMILESCNS(=O)(=O)Cc1ccc2[nH]c(C(=O)O)c(CCN3CCN(c4ncncc4OC)CC3)c2c1
InChIInChI=1S/C22H28N6O5S/c1-23-34(31,32)13-15-3-4-18-17(11-15)16(20(26-18)22(29)30)5-6-27-7-9-28(10-8-27)21-19(33-2)12-24-14-25-21/h3-4,11-12,14,23,26H,5-10,13H2,1-2H3,(H,29,30)
InChIKeyAORYAARAPRVOKD-UHFFFAOYSA-N
XLogP1.08
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 54374423
3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ol
CID 15288320
N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
CID 69097935
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]pyrrolidin-2-one
CID 15288311
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
CID 19417475
3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione
CID 22405718
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid
CID 11476666
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole;hydron
CID 68658379
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid (CID 67759124) is 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid is CNS(=O)(=O)Cc1ccc2[nH]c(C(=O)O)c(CCN3CCN(c4ncncc4OC)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid?
The InChIKey is AORYAARAPRVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-23-34(31,32)13-15-3-4-18-17(11-15)16(20(26-18)22(29)30)5-6-27-7-9-28(10-8-27)21-19(33-2)12-24-14-25-21/h3-4,11-12,14,23,26H,5-10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid?
3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid has a molecular weight of 488.57 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67759124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).