2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide

C24H24N6O2S — CID 163953074

IUPAC2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)NSc1ccc2[nH]c(O)c(/N=N/c3ccccc3C(=O)NCc3cccnc3)c2c1
InChIInChI=1S/C24H24N6O2S/c1-15(2)30-33-17-9-10-20-19(12-17)22(24(32)27-20)29-28-21-8-4-3-7-18(21)23(31)26-14-16-6-5-11-25-13-16/h3-13,15,27,30,32H,14H2,1-2H3,(H,26,31)/b29-28+
InChIKeyZQRPHNRNRRNVNO-ZQHSETAFSA-N
MW460.56 g/mol
LogP5.62
Rot. Bonds8

About 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide

2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 163953074) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID163953074
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)NSc1ccc2[nH]c(O)c(/N=N/c3ccccc3C(=O)NCc3cccnc3)c2c1
InChIInChI=1S/C24H24N6O2S/c1-15(2)30-33-17-9-10-20-19(12-17)22(24(32)27-20)29-28-21-8-4-3-7-18(21)23(31)26-14-16-6-5-11-25-13-16/h3-13,15,27,30,32H,14H2,1-2H3,(H,26,31)/b29-28+
InChIKeyZQRPHNRNRRNVNO-ZQHSETAFSA-N
XLogP5.62
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanato-N-(pyridin-3-ylmethyl)benzamide
CID 169352552
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
2-[2-(2-methoxyphenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 6498921
5-iodo-6-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 125490402
4-methoxy-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 4910202
2-(4-aminopentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 120565146
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 2803194
2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 94016159

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide (CID 163953074) is 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide is CC(C)NSc1ccc2[nH]c(O)c(/N=N/c3ccccc3C(=O)NCc3cccnc3)c2c1.
What is the InChIKey of 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ZQRPHNRNRRNVNO-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-15(2)30-33-17-9-10-20-19(12-17)22(24(32)27-20)29-28-21-8-4-3-7-18(21)23(31)26-14-16-6-5-11-25-13-16/h3-13,15,27,30,32H,14H2,1-2H3,(H,26,31)/b29-28+.
What are the key properties of 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide?
2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 5.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 163953074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).