4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid

C28H25N5O7S — CID 88583090

IUPAC4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H25N5O7S/c34-25(27(36)33-15-13-32(14-16-33)26(35)18-5-2-1-3-6-18)22-17-29-24-21(22)7-4-8-23(24)31-28(37)30-19-9-11-20(12-10-19)41(38,39)40/h1-12,17,29H,13-16H2,(H2,30,31,37)(H,38,39,40)
InChIKeyLFBFXAJYBJMAOY-UHFFFAOYSA-N
MW575.60 g/mol
LogP3.23
Rot. Bonds6

About 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid

4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (PubChem CID 88583090) has the molecular formula C28H25N5O7S and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
PubChem CID88583090
Molecular FormulaC28H25N5O7S
Molecular Weight575.60 g/mol
Exact Mass575.15
IUPAC Name4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H25N5O7S/c34-25(27(36)33-15-13-32(14-16-33)26(35)18-5-2-1-3-6-18)22-17-29-24-21(22)7-4-8-23(24)31-28(37)30-19-9-11-20(12-10-19)41(38,39)40/h1-12,17,29H,13-16H2,(H2,30,31,37)(H,38,39,40)
InChIKeyLFBFXAJYBJMAOY-UHFFFAOYSA-N
XLogP3.23
TPSA168.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (CID 88583090) is 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The InChIKey is LFBFXAJYBJMAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7S/c34-25(27(36)33-15-13-32(14-16-33)26(35)18-5-2-1-3-6-18)22-17-29-24-21(22)7-4-8-23(24)31-28(37)30-19-9-11-20(12-10-19)41(38,39)40/h1-12,17,29H,13-16H2,(H2,30,31,37)(H,38,39,40).
What are the key properties of 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid has a molecular weight of 575.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 88583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).