6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C17H16BrN3O2S — CID 20559363

IUPAC6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2N(C(=O)C2(Br)C(O)c2cc3ccccc3[nH]2)C1C#N
InChIInChI=1S/C17H16BrN3O2S/c1-16(2)12(8-19)21-14(23)17(18,15(21)24-16)13(22)11-7-9-5-3-4-6-10(9)20-11/h3-7,12-13,15,20,22H,1-2H3
InChIKeyATAOFZXSEGYJPN-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.92
Rot. Bonds2

About 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 20559363) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID20559363
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2N(C(=O)C2(Br)C(O)c2cc3ccccc3[nH]2)C1C#N
InChIInChI=1S/C17H16BrN3O2S/c1-16(2)12(8-19)21-14(23)17(18,15(21)24-16)13(22)11-7-9-5-3-4-6-10(9)20-11/h3-7,12-13,15,20,22H,1-2H3
InChIKeyATAOFZXSEGYJPN-UHFFFAOYSA-N
XLogP2.92
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 20559363) is 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)SC2N(C(=O)C2(Br)C(O)c2cc3ccccc3[nH]2)C1C#N.
What is the InChIKey of 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is ATAOFZXSEGYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-16(2)12(8-19)21-14(23)17(18,15(21)24-16)13(22)11-7-9-5-3-4-6-10(9)20-11/h3-7,12-13,15,20,22H,1-2H3.
What are the key properties of 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 406.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 20559363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).