3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid

C23H21N5O4S — CID 91454028

IUPAC3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(C(=O)O)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C23H21N5O4S/c1-28(2)17-11-7-15(8-12-17)25-26-16-9-13-18(14-10-16)33(31,32)27-21-19-5-3-4-6-20(19)24-22(21)23(29)30/h3-14,24,27H,1-2H3,(H,29,30)/b26-25+
InChIKeyMKQNKHYMJQIRQH-OCEACIFDSA-N
MW463.52 g/mol
LogP5.15
Rot. Bonds7

About 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid

3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid (PubChem CID 91454028) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid
PubChem CID91454028
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(C(=O)O)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C23H21N5O4S/c1-28(2)17-11-7-15(8-12-17)25-26-16-9-13-18(14-10-16)33(31,32)27-21-19-5-3-4-6-20(19)24-22(21)23(29)30/h3-14,24,27H,1-2H3,(H,29,30)/b26-25+
InChIKeyMKQNKHYMJQIRQH-OCEACIFDSA-N
XLogP5.15
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid (CID 91454028) is 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(C(=O)O)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid?
The InChIKey is MKQNKHYMJQIRQH-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-28(2)17-11-7-15(8-12-17)25-26-16-9-13-18(14-10-16)33(31,32)27-21-19-5-3-4-6-20(19)24-22(21)23(29)30/h3-14,24,27H,1-2H3,(H,29,30)/b26-25+.
What are the key properties of 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid?
3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 91454028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).