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

C21H17BrN2O4S — CID 141177256

IUPAC8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(Br)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H17BrN2O4S/c1-3-29(27,28)13-6-4-5-12(8-13)14-9-16(21(25)26)18(22)19-17(14)15-7-11(2)10-23-20(15)24-19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLZFMOXKIQOKBKX-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.95
Rot. Bonds4

About 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid

8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid (PubChem CID 141177256) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
PubChem CID141177256
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(Br)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H17BrN2O4S/c1-3-29(27,28)13-6-4-5-12(8-13)14-9-16(21(25)26)18(22)19-17(14)15-7-11(2)10-23-20(15)24-19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLZFMOXKIQOKBKX-UHFFFAOYSA-N
XLogP4.95
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
The IUPAC name of 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid (CID 141177256) is 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid.
What is the SMILES notation for 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
The canonical SMILES for 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid is CCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(Br)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
The InChIKey is LZFMOXKIQOKBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-3-29(27,28)13-6-4-5-12(8-13)14-9-16(21(25)26)18(22)19-17(14)15-7-11(2)10-23-20(15)24-19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid?
8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid has a molecular weight of 473.35 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid is sourced from PubChem (CID 141177256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).