4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid

C27H19N5O4S — CID 58790959

IUPAC4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cnc[nH]5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N5O4S/c33-27(34)18-8-6-16(7-9-18)21-13-29-26-25(24(21)17-4-2-1-3-5-17)20-12-19(10-11-22(20)31-26)32-37(35,36)23-14-28-15-30-23/h1-15,32H,(H,28,30)(H,29,31)(H,33,34)
InChIKeyRZIRFZVOGQAPBH-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.27
Rot. Bonds6

About 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid

4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid (PubChem CID 58790959) has the molecular formula C27H19N5O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid
PubChem CID58790959
Molecular FormulaC27H19N5O4S
Molecular Weight509.55 g/mol
Exact Mass509.12
IUPAC Name4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cnc[nH]5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N5O4S/c33-27(34)18-8-6-16(7-9-18)21-13-29-26-25(24(21)17-4-2-1-3-5-17)20-12-19(10-11-22(20)31-26)32-37(35,36)23-14-28-15-30-23/h1-15,32H,(H,28,30)(H,29,31)(H,33,34)
InChIKeyRZIRFZVOGQAPBH-UHFFFAOYSA-N
XLogP5.27
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid?
The IUPAC name of 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid (CID 58790959) is 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cnc[nH]5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid?
The InChIKey is RZIRFZVOGQAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4S/c33-27(34)18-8-6-16(7-9-18)21-13-29-26-25(24(21)17-4-2-1-3-5-17)20-12-19(10-11-22(20)31-26)32-37(35,36)23-14-28-15-30-23/h1-15,32H,(H,28,30)(H,29,31)(H,33,34).
What are the key properties of 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid?
4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid has a molecular weight of 509.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-imidazol-5-ylsulfonylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoic acid is sourced from PubChem (CID 58790959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).