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

C25H18ClN3O4S — CID 169185959

IUPAC1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(Cl)ccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18ClN3O4S/c1-29(34(32,33)18-5-3-2-4-6-18)17-10-7-15(8-11-17)23-24-20(14-22(28-23)25(30)31)19-12-9-16(26)13-21(19)27-24/h2-14,27H,1H3,(H,30,31)
InChIKeyIGOOLECMIYHNQF-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.56
Rot. Bonds5

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

1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 169185959) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID169185959
Molecular FormulaC25H18ClN3O4S
Molecular Weight491.96 g/mol
Exact Mass491.07
IUPAC Name1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(Cl)ccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18ClN3O4S/c1-29(34(32,33)18-5-3-2-4-6-18)17-10-7-15(8-11-17)23-24-20(14-22(28-23)25(30)31)19-12-9-16(26)13-21(19)27-24/h2-14,27H,1H3,(H,30,31)
InChIKeyIGOOLECMIYHNQF-UHFFFAOYSA-N
XLogP5.56
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.56
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]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 169185959) is 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid is CN(c1ccc(-c2nc(C(=O)O)cc3c2[nH]c2cc(Cl)ccc23)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IGOOLECMIYHNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-29(34(32,33)18-5-3-2-4-6-18)17-10-7-15(8-11-17)23-24-20(14-22(28-23)25(30)31)19-12-9-16(26)13-21(19)27-24/h2-14,27H,1H3,(H,30,31).
What are the key properties of 1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-[benzenesulfonyl(methyl)amino]phenyl]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 491.96 g/mol, XLogP of 5.56, 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]-7-chloro-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 169185959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).