3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C30H29N3O4S — CID 122688617

IUPAC3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H29N3O4S/c1-2-38(36,37)33-18-16-32(17-19-33)21-23-8-6-22(7-9-23)10-11-25-4-3-5-27(30(34)35)29(25)26-13-12-24-14-15-31-28(24)20-26/h3-9,12-15,20,31H,2,16-19,21H2,1H3,(H,34,35)
InChIKeyICCRUDPOXRVKAG-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.40
Rot. Bonds6

About 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688617) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688617
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H29N3O4S/c1-2-38(36,37)33-18-16-32(17-19-33)21-23-8-6-22(7-9-23)10-11-25-4-3-5-27(30(34)35)29(25)26-13-12-24-14-15-31-28(24)20-26/h3-9,12-15,20,31H,2,16-19,21H2,1H3,(H,34,35)
InChIKeyICCRUDPOXRVKAG-UHFFFAOYSA-N
XLogP4.40
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688617) is 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is CCS(=O)(=O)N1CCN(Cc2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1.
What is the InChIKey of 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is ICCRUDPOXRVKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-2-38(36,37)33-18-16-32(17-19-33)21-23-8-6-22(7-9-23)10-11-25-4-3-5-27(30(34)35)29(25)26-13-12-24-14-15-31-28(24)20-26/h3-9,12-15,20,31H,2,16-19,21H2,1H3,(H,34,35).
What are the key properties of 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 527.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).