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

C30H28N2O4S — CID 135360821

IUPAC2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(C#Cc3cccc(C(=O)O)c3-n3ccc4ccccc43)cc2)CC1
InChIInChI=1S/C30H28N2O4S/c1-37(35,36)31-18-15-24(16-19-31)21-23-11-9-22(10-12-23)13-14-26-6-4-7-27(30(33)34)29(26)32-20-17-25-5-2-3-8-28(25)32/h2-12,17,20,24H,15-16,18-19,21H2,1H3,(H,33,34)
InChIKeyMFURADWRFRIBKX-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.94
Rot. Bonds5

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

2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid (PubChem CID 135360821) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
PubChem CID135360821
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(C#Cc3cccc(C(=O)O)c3-n3ccc4ccccc43)cc2)CC1
InChIInChI=1S/C30H28N2O4S/c1-37(35,36)31-18-15-24(16-19-31)21-23-11-9-22(10-12-23)13-14-26-6-4-7-27(30(33)34)29(26)32-20-17-25-5-2-3-8-28(25)32/h2-12,17,20,24H,15-16,18-19,21H2,1H3,(H,33,34)
InChIKeyMFURADWRFRIBKX-UHFFFAOYSA-N
XLogP4.94
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 135386796
1-methyl-2-(1-methylsulfonylpiperidin-4-yl)indole
CID 113087981
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
CID 22052581
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
CID 4585245
2-methylbenzene-1,3-dicarboxylic acid;1-methylindole
CID 158400940
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949

Frequently Asked Questions

What is the IUPAC name of 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid (CID 135360821) is 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid is CS(=O)(=O)N1CCC(Cc2ccc(C#Cc3cccc(C(=O)O)c3-n3ccc4ccccc43)cc2)CC1.
What is the InChIKey of 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid?
The InChIKey is MFURADWRFRIBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-37(35,36)31-18-15-24(16-19-31)21-23-11-9-22(10-12-23)13-14-26-6-4-7-27(30(33)34)29(26)32-20-17-25-5-2-3-8-28(25)32/h2-12,17,20,24H,15-16,18-19,21H2,1H3,(H,33,34).
What are the key properties of 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid?
2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid has a molecular weight of 512.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 135360821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).