5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid

C23H13Cl2F3N2O5S — CID 172736444

IUPAC5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ncc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H13Cl2F3N2O5S/c1-11-7-12(23(26,27)28)8-16-14(11)9-17(30(16)36(34,35)13-5-3-2-4-6-13)20(31)18-19(24)15(22(32)33)10-29-21(18)25/h2-10H,1H3,(H,32,33)
InChIKeyIMUCXZJOWZLQJD-UHFFFAOYSA-N
MW557.33 g/mol
LogP5.84
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid

5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid (PubChem CID 172736444) has the molecular formula C23H13Cl2F3N2O5S and a molecular weight of 557.33 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid
PubChem CID172736444
Molecular FormulaC23H13Cl2F3N2O5S
Molecular Weight557.33 g/mol
Exact Mass555.99
IUPAC Name5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ncc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H13Cl2F3N2O5S/c1-11-7-12(23(26,27)28)8-16-14(11)9-17(30(16)36(34,35)13-5-3-2-4-6-13)20(31)18-19(24)15(22(32)33)10-29-21(18)25/h2-10H,1H3,(H,32,33)
InChIKeyIMUCXZJOWZLQJD-UHFFFAOYSA-N
XLogP5.84
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid?
The IUPAC name of 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid (CID 172736444) is 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ncc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid?
The InChIKey is IMUCXZJOWZLQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N2O5S/c1-11-7-12(23(26,27)28)8-16-14(11)9-17(30(16)36(34,35)13-5-3-2-4-6-13)20(31)18-19(24)15(22(32)33)10-29-21(18)25/h2-10H,1H3,(H,32,33).
What are the key properties of 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid?
5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid has a molecular weight of 557.33 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)indole-2-carbonyl]-4,6-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 172736444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).