(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C23H17N3O6S2 — CID 10791372

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C23H17N3O6S2/c27-23(28)21(13-16-14-24-20-4-2-1-3-19(16)20)25-34(31,32)22-12-11-18(33-22)10-7-15-5-8-17(9-6-15)26(29)30/h1-6,8-9,11-12,14,21,24-25H,13H2,(H,27,28)/t21-/m1/s1
InChIKeyDIYSOYKZARVATO-OAQYLSRUSA-N
MW495.54 g/mol
LogP3.51
Rot. Bonds7

About (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 10791372) 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-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID10791372
Molecular FormulaC23H17N3O6S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C23H17N3O6S2/c27-23(28)21(13-16-14-24-20-4-2-1-3-19(16)20)25-34(31,32)22-12-11-18(33-22)10-7-15-5-8-17(9-6-15)26(29)30/h1-6,8-9,11-12,14,21,24-25H,13H2,(H,27,28)/t21-/m1/s1
InChIKeyDIYSOYKZARVATO-OAQYLSRUSA-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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Related Compounds

S-3304
CID 10718956
(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 2211098
(R)-3-(1H-Indol-3-yl)-2-(4-p-tolylethynyl-benzenesulfonylamino)-propionic acid
CID 10623748
(R)-3-(1H-Indol-3-yl)-2-(5-p-tolyl-thiophene-2-sulfonylamino)-propionic acid
CID 11797382
(2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 16324483
N-[(4-Methylphenyl)sulfonyl]tryptophan
CID 582637
2-(4-Fluoro-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 3157173
3-Indol-3-yl-2-[(phenylsulfonyl)amino]propanoic acid
CID 4574798
(R)-2-Benzenesulfonylamino-3-(1H-indol-3-yl)-propionic acid
CID 770865
(R)-3-(1H-Indol-3-yl)-2-(4-phenylethynyl-benzenesulfonylamino)-propionic acid
CID 10527263
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 10529587
(R)-3-(1H-Indol-3-yl)-2-(5-o-tolylethynyl-thiophene-2-sulfonylamino)-propionic acid
CID 10576110

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 10791372) is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is DIYSOYKZARVATO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c27-23(28)21(13-16-14-24-20-4-2-1-3-19(16)20)25-34(31,32)22-12-11-18(33-22)10-7-15-5-8-17(9-6-15)26(29)30/h1-6,8-9,11-12,14,21,24-25H,13H2,(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-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-(4-nitrophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10791372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).