(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid

C24H20IN3O5S — CID 71734008

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(I)cc1
InChIInChI=1S/C24H20IN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1
InChIKeyMLTDQJFAHZGYPI-JOCHJYFZSA-N
MW589.41 g/mol
LogP4.00
Rot. Bonds8

About (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 71734008) has the molecular formula C24H20IN3O5S and a molecular weight of 589.41 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid
PubChem CID71734008
Molecular FormulaC24H20IN3O5S
Molecular Weight589.41 g/mol
Exact Mass589.02
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(I)cc1
InChIInChI=1S/C24H20IN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1
InChIKeyMLTDQJFAHZGYPI-JOCHJYFZSA-N
XLogP4.00
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.41
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid (CID 71734008) is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid is O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(I)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is MLTDQJFAHZGYPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20IN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 589.41 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 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-iodobenzoyl)amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71734008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).