3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid

C17H21N3O6S — CID 51720295

IUPAC3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(S(C)(=O)=O)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H21N3O6S/c1-18-10-13(12-9-11(16(21)22)3-4-14(12)18)15(17(23)24)19-5-7-20(8-6-19)27(2,25)26/h3-4,9-10,15H,5-8H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyHCROCZODVXRRHU-OAHLLOKOSA-N
MW395.44 g/mol
LogP0.58
Rot. Bonds5

About 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid

3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid (PubChem CID 51720295) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
PubChem CID51720295
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc([C@H](C(=O)O)N2CCN(S(C)(=O)=O)CC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H21N3O6S/c1-18-10-13(12-9-11(16(21)22)3-4-14(12)18)15(17(23)24)19-5-7-20(8-6-19)27(2,25)26/h3-4,9-10,15H,5-8H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyHCROCZODVXRRHU-OAHLLOKOSA-N
XLogP0.58
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 45492183
3-[(S)-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 51718260
3-[carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495316
3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid (CID 51720295) is 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@H](C(=O)O)N2CCN(S(C)(=O)=O)CC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is HCROCZODVXRRHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-18-10-13(12-9-11(16(21)22)3-4-14(12)18)15(17(23)24)19-5-7-20(8-6-19)27(2,25)26/h3-4,9-10,15H,5-8H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid?
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 395.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51720295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).