3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide

C27H22ClF3N2O6S — CID 71601068

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF3N2O6S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-5-18(28)6-4-17)23(16)13-14-25(34)32-40(36,37)21-10-7-19(8-11-21)39-27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
InChIKeyOLBLIMPINUKZTM-UHFFFAOYSA-N
MW595.00 g/mol
LogP5.64
Rot. Bonds8

About 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide

3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide (PubChem CID 71601068) has the molecular formula C27H22ClF3N2O6S and a molecular weight of 595.00 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide
PubChem CID71601068
Molecular FormulaC27H22ClF3N2O6S
Molecular Weight595.00 g/mol
Exact Mass594.08
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide
SMILESCOc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF3N2O6S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-5-18(28)6-4-17)23(16)13-14-25(34)32-40(36,37)21-10-7-19(8-11-21)39-27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
InChIKeyOLBLIMPINUKZTM-UHFFFAOYSA-N
XLogP5.64
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide (CID 71601068) is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide is COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide?
The InChIKey is OLBLIMPINUKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O6S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-5-18(28)6-4-17)23(16)13-14-25(34)32-40(36,37)21-10-7-19(8-11-21)39-27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide?
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide has a molecular weight of 595.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpropanamide is sourced from PubChem (CID 71601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).