N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide

C24H29N4O2S+ — CID 7051862

IUPACN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N4O2S/c1-26-12-18(19-5-3-4-6-22(19)26)14-27-10-16-9-17(13-27)21-8-7-20(24(30)28(21)11-16)25-23(29)15-31-2/h3-8,12,16-17H,9-11,13-15H2,1-2H3,(H,25,29)/p+1/t16-,17+/m0/s1
InChIKeyOKNKUHSXSNJWLH-DLBZAZTESA-O
MW437.59 g/mol
LogP1.84
Rot. Bonds5

About N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide

N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide (PubChem CID 7051862) has the molecular formula C24H29N4O2S+ and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide
PubChem CID7051862
Molecular FormulaC24H29N4O2S+
Molecular Weight437.59 g/mol
Exact Mass437.20
IUPAC NameN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N4O2S/c1-26-12-18(19-5-3-4-6-22(19)26)14-27-10-16-9-17(13-27)21-8-7-20(24(30)28(21)11-16)25-23(29)15-31-2/h3-8,12,16-17H,9-11,13-15H2,1-2H3,(H,25,29)/p+1/t16-,17+/m0/s1
InChIKeyOKNKUHSXSNJWLH-DLBZAZTESA-O
XLogP1.84
TPSA60.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide (CID 7051862) is N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2cn(C)c3ccccc23)C1.
What is the InChIKey of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide?
The InChIKey is OKNKUHSXSNJWLH-DLBZAZTESA-O. The full InChI is InChI=1S/C24H28N4O2S/c1-26-12-18(19-5-3-4-6-22(19)26)14-27-10-16-9-17(13-27)21-8-7-20(24(30)28(21)11-16)25-23(29)15-31-2/h3-8,12,16-17H,9-11,13-15H2,1-2H3,(H,25,29)/p+1/t16-,17+/m0/s1.
What are the key properties of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide?
N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide has a molecular weight of 437.59 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 7051862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).