3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid

C21H16N2O4S — CID 154432622

IUPAC3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C21H16N2O4S/c24-21-19(17-13-16(28(25,26)27)11-12-18(17)23-21)20(14-7-3-1-4-8-14)22-15-9-5-2-6-10-15/h1-13,23-24H,(H,25,26,27)/b22-20+
InChIKeyOJIGLOOZQBRUMV-LSDHQDQOSA-N
MW392.44 g/mol
LogP4.29
Rot. Bonds4

About 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid

3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid (PubChem CID 154432622) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
PubChem CID154432622
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C21H16N2O4S/c24-21-19(17-13-16(28(25,26)27)11-12-18(17)23-21)20(14-7-3-1-4-8-14)22-15-9-5-2-6-10-15/h1-13,23-24H,(H,25,26,27)/b22-20+
InChIKeyOJIGLOOZQBRUMV-LSDHQDQOSA-N
XLogP4.29
TPSA102.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
CID 135431013
N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
CID 172829198
3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol
CID 135985476
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 172748803
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
CID 154649076
N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 135622191
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
CID 135696664
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide
CID 135898548

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid?
The IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid (CID 154432622) is 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid?
The InChIKey is OJIGLOOZQBRUMV-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-21-19(17-13-16(28(25,26)27)11-12-18(17)23-21)20(14-7-3-1-4-8-14)22-15-9-5-2-6-10-15/h1-13,23-24H,(H,25,26,27)/b22-20+.
What are the key properties of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid?
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid has a molecular weight of 392.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid is sourced from PubChem (CID 154432622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).