5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde

C22H20N2O3S — CID 142694800

IUPAC5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde
SMILESCCS(=O)(=O)c1cccc(-c2cc(C=O)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C22H20N2O3S/c1-4-28(26,27)17-7-5-6-15(9-17)18-10-16(12-25)14(3)21-20(18)19-8-13(2)11-23-22(19)24-21/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyGVFIMDVHBZGCNT-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.61
Rot. Bonds4

About 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde (PubChem CID 142694800) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde
PubChem CID142694800
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde
SMILESCCS(=O)(=O)c1cccc(-c2cc(C=O)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C22H20N2O3S/c1-4-28(26,27)17-7-5-6-15(9-17)18-10-16(12-25)14(3)21-20(18)19-8-13(2)11-23-22(19)24-21/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyGVFIMDVHBZGCNT-UHFFFAOYSA-N
XLogP4.61
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde (CID 142694800) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde is CCS(=O)(=O)c1cccc(-c2cc(C=O)c(C)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde?
The InChIKey is GVFIMDVHBZGCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-28(26,27)17-7-5-6-15(9-17)18-10-16(12-25)14(3)21-20(18)19-8-13(2)11-23-22(19)24-21/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde?
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde has a molecular weight of 392.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde is sourced from PubChem (CID 142694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).