1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid

C25H17F2N3O4S — CID 169186010

IUPAC1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(F)cc(F)c23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H17F2N3O4S/c1-30(35(33,34)17-5-3-2-4-6-17)16-9-7-14(8-10-16)23-24-18(13-21(29-23)25(31)32)22-19(27)11-15(26)12-20(22)28-24/h2-13,28H,1H3,(H,31,32)
InChIKeyJAJGNLIGXIPWFF-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.18
Rot. Bonds5

About 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 169186010) has the molecular formula C25H17F2N3O4S and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID169186010
Molecular FormulaC25H17F2N3O4S
Molecular Weight493.49 g/mol
Exact Mass493.09
IUPAC Name1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(F)cc(F)c23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H17F2N3O4S/c1-30(35(33,34)17-5-3-2-4-6-17)16-9-7-14(8-10-16)23-24-18(13-21(29-23)25(31)32)22-19(27)11-15(26)12-20(22)28-24/h2-13,28H,1H3,(H,31,32)
InChIKeyJAJGNLIGXIPWFF-UHFFFAOYSA-N
XLogP5.18
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 169186010) is 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid is CN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(F)cc(F)c23)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is JAJGNLIGXIPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O4S/c1-30(35(33,34)17-5-3-2-4-6-17)16-9-7-14(8-10-16)23-24-18(13-21(29-23)25(31)32)22-19(27)11-15(26)12-20(22)28-24/h2-13,28H,1H3,(H,31,32).
What are the key properties of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-5,7-difluoro-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 169186010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).