2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid

C25H21NO4S2 — CID 76798857

IUPAC2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid
SMILESCn1cc(CC(CS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H21NO4S2/c1-26-16-19(22-9-5-6-10-23(22)26)15-20(25(27)28)17-32(29,30)24-14-13-21(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-14,16,20H,15,17H2,1H3,(H,27,28)
InChIKeyRGOBCMKAVHVSTB-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.36
Rot. Bonds6

About 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid

2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid (PubChem CID 76798857) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid
PubChem CID76798857
Molecular FormulaC25H21NO4S2
Molecular Weight463.58 g/mol
Exact Mass463.09
IUPAC Name2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid
SMILESCn1cc(CC(CS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H21NO4S2/c1-26-16-19(22-9-5-6-10-23(22)26)15-20(25(27)28)17-32(29,30)24-14-13-21(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-14,16,20H,15,17H2,1H3,(H,27,28)
InChIKeyRGOBCMKAVHVSTB-UHFFFAOYSA-N
XLogP4.36
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid (CID 76798857) is 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid is Cn1cc(CC(CS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid?
The InChIKey is RGOBCMKAVHVSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S2/c1-26-16-19(22-9-5-6-10-23(22)26)15-20(25(27)28)17-32(29,30)24-14-13-21(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-14,16,20H,15,17H2,1H3,(H,27,28).
What are the key properties of 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid?
2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid has a molecular weight of 463.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 76798857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).