1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite

C16H19NO4S — CID 57162676

IUPAC1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite
SMILESCc1ccc2c(c1)c1c(n2CC(C)OS(=O)O)C(=O)CCC1
InChIInChI=1S/C16H19NO4S/c1-10-6-7-14-13(8-10)12-4-3-5-15(18)16(12)17(14)9-11(2)21-22(19)20/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)
InChIKeySXMRDVDJDRXNCY-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.01
Rot. Bonds4

About 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite

1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite (PubChem CID 57162676) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite
PubChem CID57162676
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite
SMILESCc1ccc2c(c1)c1c(n2CC(C)OS(=O)O)C(=O)CCC1
InChIInChI=1S/C16H19NO4S/c1-10-6-7-14-13(8-10)12-4-3-5-15(18)16(12)17(14)9-11(2)21-22(19)20/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)
InChIKeySXMRDVDJDRXNCY-UHFFFAOYSA-N
XLogP3.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite?
The IUPAC name of 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite (CID 57162676) is 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite.
What is the SMILES notation for 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite?
The canonical SMILES for 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite is Cc1ccc2c(c1)c1c(n2CC(C)OS(=O)O)C(=O)CCC1.
What is the InChIKey of 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite?
The InChIKey is SXMRDVDJDRXNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10-6-7-14-13(8-10)12-4-3-5-15(18)16(12)17(14)9-11(2)21-22(19)20/h6-8,11H,3-5,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite?
1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite has a molecular weight of 321.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite is sourced from PubChem (CID 57162676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).