2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid

C24H24F3N3O4S — CID 174583711

IUPAC2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid
SMILESC=CC(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C24H24F3N3O4S/c1-2-22(29-13-11-28(12-14-29)19-6-4-18(5-7-19)24(25,26)27)35(33,34)20-8-3-17-9-10-30(16-23(31)32)21(17)15-20/h2-10,15,22H,1,11-14,16H2,(H,31,32)
InChIKeyMGOFOHRPUATTFN-UHFFFAOYSA-N
MW507.53 g/mol
LogP3.85
Rot. Bonds7

About 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid

2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid (PubChem CID 174583711) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid
PubChem CID174583711
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid
SMILESC=CC(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C24H24F3N3O4S/c1-2-22(29-13-11-28(12-14-29)19-6-4-18(5-7-19)24(25,26)27)35(33,34)20-8-3-17-9-10-30(16-23(31)32)21(17)15-20/h2-10,15,22H,1,11-14,16H2,(H,31,32)
InChIKeyMGOFOHRPUATTFN-UHFFFAOYSA-N
XLogP3.85
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid (CID 174583711) is 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid is C=CC(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid?
The InChIKey is MGOFOHRPUATTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-2-22(29-13-11-28(12-14-29)19-6-4-18(5-7-19)24(25,26)27)35(33,34)20-8-3-17-9-10-30(16-23(31)32)21(17)15-20/h2-10,15,22H,1,11-14,16H2,(H,31,32).
What are the key properties of 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid?
2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid has a molecular weight of 507.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]indol-1-yl]acetic acid is sourced from PubChem (CID 174583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).