4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid

C21H13BrN2O5S — CID 51029568

IUPAC4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)c1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13BrN2O5S/c22-18-15-8-4-5-9-17(15)24(30(28,29)13-6-2-1-3-7-13)19(18)20(25)14-10-11-23-12-16(14)21(26)27/h1-12H,(H,26,27)
InChIKeyGGTPEZBZYNMRAF-UHFFFAOYSA-N
MW485.32 g/mol
LogP3.96
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid

4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid (PubChem CID 51029568) has the molecular formula C21H13BrN2O5S and a molecular weight of 485.32 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid
PubChem CID51029568
Molecular FormulaC21H13BrN2O5S
Molecular Weight485.32 g/mol
Exact Mass483.97
IUPAC Name4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)c1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13BrN2O5S/c22-18-15-8-4-5-9-17(15)24(30(28,29)13-6-2-1-3-7-13)19(18)20(25)14-10-11-23-12-16(14)21(26)27/h1-12H,(H,26,27)
InChIKeyGGTPEZBZYNMRAF-UHFFFAOYSA-N
XLogP3.96
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((4-Bromophenyl)sulfonyl)-1H-indole-3-carboxylic acid
CID 16738708
2-(5-Bromo-indole-1-sulfonyl)-benzoic acid
CID 44393643
1-(phenylsulfonyl)-1H-indole-3-carboxylic acid
CID 736484
5-Fluoro-1-(phenylsulfonyl)-1h-indole-3-carboxylic acid
CID 23651243
5-[[1-(3-Tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid
CID 51030861
1-(4-Bromophenyl)sulfonyl-5-(trifluoromethyl)indole-3-carboxylic acid
CID 57780585
4-[3-(2-Fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid
CID 58975018
4-[3-(6-Fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid
CID 58975145
1-(4-Bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
CID 59596738
1-(4-Bromophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
CID 59596754
1-(4-Bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid
CID 59596779
1-(4-Bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
CID 59596789

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid (CID 51029568) is 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(=O)c1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is GGTPEZBZYNMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O5S/c22-18-15-8-4-5-9-17(15)24(30(28,29)13-6-2-1-3-7-13)19(18)20(25)14-10-11-23-12-16(14)21(26)27/h1-12H,(H,26,27).
What are the key properties of 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid?
4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 485.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51029568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).