5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine

C22H23N3O3S — CID 143656881

IUPAC5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine
SMILESCCS(=O)(=O)c1cccc(-c2cc(C=O)cc3[nH]c4ncc(C)cc4c23)c1.CN
InChIInChI=1S/C21H18N2O3S.CH5N/c1-3-27(25,26)16-6-4-5-15(10-16)17-8-14(12-24)9-19-20(17)18-7-13(2)11-22-21(18)23-19;1-2/h4-12H,3H2,1-2H3,(H,22,23);2H2,1H3
InChIKeyXWHMZZBKYAXKJG-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.87
Rot. Bonds4

About 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine

5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine (PubChem CID 143656881) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine
PubChem CID143656881
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine
SMILESCCS(=O)(=O)c1cccc(-c2cc(C=O)cc3[nH]c4ncc(C)cc4c23)c1.CN
InChIInChI=1S/C21H18N2O3S.CH5N/c1-3-27(25,26)16-6-4-5-15(10-16)17-8-14(12-24)9-19-20(17)18-7-13(2)11-22-21(18)23-19;1-2/h4-12H,3H2,1-2H3,(H,22,23);2H2,1H3
InChIKeyXWHMZZBKYAXKJG-UHFFFAOYSA-N
XLogP3.87
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine (CID 143656881) is 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine is CCS(=O)(=O)c1cccc(-c2cc(C=O)cc3[nH]c4ncc(C)cc4c23)c1.CN.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine?
The InChIKey is XWHMZZBKYAXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S.CH5N/c1-3-27(25,26)16-6-4-5-15(10-16)17-8-14(12-24)9-19-20(17)18-7-13(2)11-22-21(18)23-19;1-2/h4-12H,3H2,1-2H3,(H,22,23);2H2,1H3.
What are the key properties of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine?
5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine has a molecular weight of 409.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine is sourced from PubChem (CID 143656881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).