4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide

C19H17BrN2O3S — CID 134504236

IUPAC4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4cc(Br)ccc42)CS(=O)CC3)cc1
InChIInChI=1S/C19H17BrN2O3S/c20-14-5-6-17-15(9-14)16-11-26(25)8-7-18(16)22(17)10-12-1-3-13(4-2-12)19(23)21-24/h1-6,9,24H,7-8,10-11H2,(H,21,23)
InChIKeyPIUPVMKDFRYFCN-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.38
Rot. Bonds3

About 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide

4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide (PubChem CID 134504236) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
PubChem CID134504236
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4cc(Br)ccc42)CS(=O)CC3)cc1
InChIInChI=1S/C19H17BrN2O3S/c20-14-5-6-17-15(9-14)16-11-26(25)8-7-18(16)22(17)10-12-1-3-13(4-2-12)19(23)21-24/h1-6,9,24H,7-8,10-11H2,(H,21,23)
InChIKeyPIUPVMKDFRYFCN-UHFFFAOYSA-N
XLogP3.38
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide (CID 134504236) is 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2c3c(c4cc(Br)ccc42)CS(=O)CC3)cc1.
What is the InChIKey of 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The InChIKey is PIUPVMKDFRYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c20-14-5-6-17-15(9-14)16-11-26(25)8-7-18(16)22(17)10-12-1-3-13(4-2-12)19(23)21-24/h1-6,9,24H,7-8,10-11H2,(H,21,23).
What are the key properties of 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide has a molecular weight of 433.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-2-oxo-3,4-dihydro-1H-thiopyrano[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 134504236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).