2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

C23H17BrN2O5S — CID 25263375

IUPAC2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H17BrN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)15-4-2-5-16(13-15)32(30,31)26-11-10-17-19(24)6-3-7-21(17)26/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyIJPGVCVMSQNPSN-UHFFFAOYSA-N
MW513.37 g/mol
LogP4.90
Rot. Bonds5

About 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid

2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (PubChem CID 25263375) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
PubChem CID25263375
Molecular FormulaC23H17BrN2O5S
Molecular Weight513.37 g/mol
Exact Mass512.00
IUPAC Name2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H17BrN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)15-4-2-5-16(13-15)32(30,31)26-11-10-17-19(24)6-3-7-21(17)26/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyIJPGVCVMSQNPSN-UHFFFAOYSA-N
XLogP4.90
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid (CID 25263375) is 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
The InChIKey is IJPGVCVMSQNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)15-4-2-5-16(13-15)32(30,31)26-11-10-17-19(24)6-3-7-21(17)26/h2-13H,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid?
2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid has a molecular weight of 513.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromoindol-1-yl)sulfonylbenzoyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25263375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).