6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C20H16N2O5S — CID 176780718

IUPAC6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc2[nH]c3c(-c4ccc(S(C)(=O)=O)cc4)nc(C(=O)O)cc3c2c1
InChIInChI=1S/C20H16N2O5S/c1-27-12-5-8-16-14(9-12)15-10-17(20(23)24)22-18(19(15)21-16)11-3-6-13(7-4-11)28(2,25)26/h3-10,21H,1-2H3,(H,23,24)
InChIKeyVLBNGXYLOHHLSG-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.49
Rot. Bonds4

About 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 176780718) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID176780718
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc2[nH]c3c(-c4ccc(S(C)(=O)=O)cc4)nc(C(=O)O)cc3c2c1
InChIInChI=1S/C20H16N2O5S/c1-27-12-5-8-16-14(9-12)15-10-17(20(23)24)22-18(19(15)21-16)11-3-6-13(7-4-11)28(2,25)26/h3-10,21H,1-2H3,(H,23,24)
InChIKeyVLBNGXYLOHHLSG-UHFFFAOYSA-N
XLogP3.49
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 176780718) is 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc2[nH]c3c(-c4ccc(S(C)(=O)=O)cc4)nc(C(=O)O)cc3c2c1.
What is the InChIKey of 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VLBNGXYLOHHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-27-12-5-8-16-14(9-12)15-10-17(20(23)24)22-18(19(15)21-16)11-3-6-13(7-4-11)28(2,25)26/h3-10,21H,1-2H3,(H,23,24).
What are the key properties of 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-methylsulfonylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 176780718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).