(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate

C23H18IN2O4S- — CID 24916932

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1
InChIInChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/p-1/t22-/m1/s1
InChIKeyBLBDKMAMVNXYIE-JOCHJYFZSA-M
MW545.38 g/mol
LogP3.08
Rot. Bonds7

About (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate

(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate (PubChem CID 24916932) has the molecular formula C23H18IN2O4S- and a molecular weight of 545.38 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
PubChem CID24916932
Molecular FormulaC23H18IN2O4S-
Molecular Weight545.38 g/mol
Exact Mass545.00
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1
InChIInChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/p-1/t22-/m1/s1
InChIKeyBLBDKMAMVNXYIE-JOCHJYFZSA-M
XLogP3.08
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate
CID 2473981
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
4-bromo-N-[3-(1H-indol-3-yl)-1-oxo-1-(3-phenylpyrazol-1-yl)propan-2-yl]benzenesulfonamide
CID 155168771
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate (CID 24916932) is (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate is O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate?
The InChIKey is BLBDKMAMVNXYIE-JOCHJYFZSA-M. The full InChI is InChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/p-1/t22-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate?
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate has a molecular weight of 545.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 24916932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).