2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C25H25N5O4S — CID 14048720

IUPAC2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N5O4S/c1-30(2)20-11-7-18(8-12-20)27-28-19-9-13-21(14-10-19)35(33,34)29-24(25(31)32)15-17-16-26-23-6-4-3-5-22(17)23/h3-14,16,24,26,29H,15H2,1-2H3,(H,31,32)/b28-27+
InChIKeySGKGZXUAHWJTIA-BYYHNAKLSA-N
MW491.57 g/mol
LogP4.62
Rot. Bonds9

About 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 14048720) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID14048720
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N5O4S/c1-30(2)20-11-7-18(8-12-20)27-28-19-9-13-21(14-10-19)35(33,34)29-24(25(31)32)15-17-16-26-23-6-4-3-5-22(17)23/h3-14,16,24,26,29H,15H2,1-2H3,(H,31,32)/b28-27+
InChIKeySGKGZXUAHWJTIA-BYYHNAKLSA-N
XLogP4.62
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
CID 22876307
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 146121586
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
CID 24916932
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 14048720) is 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SGKGZXUAHWJTIA-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-30(2)20-11-7-18(8-12-20)27-28-19-9-13-21(14-10-19)35(33,34)29-24(25(31)32)15-17-16-26-23-6-4-3-5-22(17)23/h3-14,16,24,26,29H,15H2,1-2H3,(H,31,32)/b28-27+.
What are the key properties of 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 491.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 14048720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).