(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C23H17N3O6S2 — CID 10838949

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C23H17N3O6S2/c27-23(28)20(13-16-14-24-19-7-3-2-6-18(16)19)25-34(31,32)22-12-11-17(33-22)10-9-15-5-1-4-8-21(15)26(29)30/h1-8,11-12,14,20,24-25H,13H2,(H,27,28)/t20-/m1/s1
InChIKeyZMQMSFHTPLCGRT-HXUWFJFHSA-N
MW495.54 g/mol
LogP3.51
Rot. Bonds7

About (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 10838949) has the molecular formula C23H17N3O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID10838949
Molecular FormulaC23H17N3O6S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C23H17N3O6S2/c27-23(28)20(13-16-14-24-19-7-3-2-6-18(16)19)25-34(31,32)22-12-11-17(33-22)10-9-15-5-1-4-8-21(15)26(29)30/h1-8,11-12,14,20,24-25H,13H2,(H,27,28)/t20-/m1/s1
InChIKeyZMQMSFHTPLCGRT-HXUWFJFHSA-N
XLogP3.51
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 10838949) is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is ZMQMSFHTPLCGRT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c27-23(28)20(13-16-14-24-19-7-3-2-6-18(16)19)25-34(31,32)22-12-11-17(33-22)10-9-15-5-1-4-8-21(15)26(29)30/h1-8,11-12,14,20,24-25H,13H2,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 495.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10838949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).