methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate

C23H23F3N2O7S2 — CID 68675996

IUPACmethyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H23F3N2O7S2/c1-34-22(29)9-3-18-15-16-14-17(23(24,25)26)2-8-21(16)28(18)37(32,33)20-6-4-19(5-7-20)36(30,31)27-10-12-35-13-11-27/h2,4-8,14-15H,3,9-13H2,1H3
InChIKeyRDHXSXRHPLFNIA-UHFFFAOYSA-N
MW560.57 g/mol
LogP3.02
Rot. Bonds7

About methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate

methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate (PubChem CID 68675996) has the molecular formula C23H23F3N2O7S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate
PubChem CID68675996
Molecular FormulaC23H23F3N2O7S2
Molecular Weight560.57 g/mol
Exact Mass560.09
IUPAC Namemethyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H23F3N2O7S2/c1-34-22(29)9-3-18-15-16-14-17(23(24,25)26)2-8-21(16)28(18)37(32,33)20-6-4-19(5-7-20)36(30,31)27-10-12-35-13-11-27/h2,4-8,14-15H,3,9-13H2,1H3
InChIKeyRDHXSXRHPLFNIA-UHFFFAOYSA-N
XLogP3.02
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
CID 68677015
methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
CID 142778961
3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 141164528
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 163347502
4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676877
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 30125791
4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68677412
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 3682630
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate (CID 68675996) is methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate is COC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate?
The InChIKey is RDHXSXRHPLFNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O7S2/c1-34-22(29)9-3-18-15-16-14-17(23(24,25)26)2-8-21(16)28(18)37(32,33)20-6-4-19(5-7-20)36(30,31)27-10-12-35-13-11-27/h2,4-8,14-15H,3,9-13H2,1H3.
What are the key properties of methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate?
methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate has a molecular weight of 560.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate is sourced from PubChem (CID 68675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).