3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C20H21N3O4S — CID 56880235

IUPAC3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccc4cc[nH]c4c3)c2)CC1
InChIInChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)28(26,27)18-11-16(10-17(12-18)20(24)25)15-3-2-14-4-5-21-19(14)13-15/h2-5,10-13,21H,6-9H2,1H3,(H,24,25)
InChIKeyIHWXGPXGEZUBJK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.47
Rot. Bonds4

About 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 56880235) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID56880235
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccc4cc[nH]c4c3)c2)CC1
InChIInChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)28(26,27)18-11-16(10-17(12-18)20(24)25)15-3-2-14-4-5-21-19(14)13-15/h2-5,10-13,21H,6-9H2,1H3,(H,24,25)
InChIKeyIHWXGPXGEZUBJK-UHFFFAOYSA-N
XLogP2.47
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
CID 56861496
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56876727
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
ethane;1H-indole-6-carboxylic acid
CID 142472960
N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-5-phenylbenzamide
CID 26144756
4-(4-methylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carbohydrazide
CID 16780082
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 56880235) is 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccc4cc[nH]c4c3)c2)CC1.
What is the InChIKey of 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is IHWXGPXGEZUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)28(26,27)18-11-16(10-17(12-18)20(24)25)15-3-2-14-4-5-21-19(14)13-15/h2-5,10-13,21H,6-9H2,1H3,(H,24,25).
What are the key properties of 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 56880235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).