5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid

C21H18N2O4S — CID 58880186

IUPAC5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H18N2O4S/c1-3-28(26,27)15-6-4-5-13(8-15)16-9-14(21(24)25)10-18-19(16)17-7-12(2)11-22-20(17)23-18/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGOSRRANPENKCRO-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.18
Rot. Bonds4

About 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid

5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid (PubChem CID 58880186) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
PubChem CID58880186
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H18N2O4S/c1-3-28(26,27)15-6-4-5-13(8-15)16-9-14(21(24)25)10-18-19(16)17-7-12(2)11-22-20(17)23-18/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGOSRRANPENKCRO-UHFFFAOYSA-N
XLogP4.18
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-carboxylic acid?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid (CID 58880186) is 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid is CCS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
The InChIKey is GOSRRANPENKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-3-28(26,27)15-6-4-5-13(8-15)16-9-14(21(24)25)10-18-19(16)17-7-12(2)11-22-20(17)23-18/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid is sourced from PubChem (CID 58880186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).