[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate

C26H25F3N2O5S — CID 174546627

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate
SMILESC=CC(c1ccc2c(c1)CCN2C(C)=O)S(=O)(=O)C(OC(=O)CC)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C26H25F3N2O5S/c1-4-23(17-6-9-22-16(12-17)10-11-31(22)15(3)32)37(34,35)25(36-24(33)5-2)21-14-18-13-19(26(27,28)29)7-8-20(18)30-21/h4,6-9,12-14,23,25,30H,1,5,10-11H2,2-3H3
InChIKeyQULOIFFAUOSSFF-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.39
Rot. Bonds7

About [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate

[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate (PubChem CID 174546627) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate
PubChem CID174546627
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate
SMILESC=CC(c1ccc2c(c1)CCN2C(C)=O)S(=O)(=O)C(OC(=O)CC)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C26H25F3N2O5S/c1-4-23(17-6-9-22-16(12-17)10-11-31(22)15(3)32)37(34,35)25(36-24(33)5-2)21-14-18-13-19(26(27,28)29)7-8-20(18)30-21/h4,6-9,12-14,23,25,30H,1,5,10-11H2,2-3H3
InChIKeyQULOIFFAUOSSFF-UHFFFAOYSA-N
XLogP5.39
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate (CID 174546627) is [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate is C=CC(c1ccc2c(c1)CCN2C(C)=O)S(=O)(=O)C(OC(=O)CC)c1cc2cc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate?
The InChIKey is QULOIFFAUOSSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c1-4-23(17-6-9-22-16(12-17)10-11-31(22)15(3)32)37(34,35)25(36-24(33)5-2)21-14-18-13-19(26(27,28)29)7-8-20(18)30-21/h4,6-9,12-14,23,25,30H,1,5,10-11H2,2-3H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate has a molecular weight of 534.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl-[5-(trifluoromethyl)-1H-indol-2-yl]methyl] propanoate is sourced from PubChem (CID 174546627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).