2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid

C24H21F3N2O5S — CID 174546708

IUPAC2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESC=CC(c1ccc2nc(C)oc2c1)S(=O)(=O)n1c(C(CC)C(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H21F3N2O5S/c1-4-17(23(30)31)20-11-15-10-16(24(25,26)27)7-9-19(15)29(20)35(32,33)22(5-2)14-6-8-18-21(12-14)34-13(3)28-18/h5-12,17,22H,2,4H2,1,3H3,(H,30,31)
InChIKeyLVUZWUSWHAIYGS-UHFFFAOYSA-N
MW506.50 g/mol
LogP5.79
Rot. Bonds7

About 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid

2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid (PubChem CID 174546708) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
PubChem CID174546708
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESC=CC(c1ccc2nc(C)oc2c1)S(=O)(=O)n1c(C(CC)C(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H21F3N2O5S/c1-4-17(23(30)31)20-11-15-10-16(24(25,26)27)7-9-19(15)29(20)35(32,33)22(5-2)14-6-8-18-21(12-14)34-13(3)28-18/h5-12,17,22H,2,4H2,1,3H3,(H,30,31)
InChIKeyLVUZWUSWHAIYGS-UHFFFAOYSA-N
XLogP5.79
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 141164528
4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676877
4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 174712483
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid
CID 174712485
methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
CID 142778961
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 167601007
2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid
CID 19873788
2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole
CID 145222406
3,3-difluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 116841072

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The IUPAC name of 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid (CID 174546708) is 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid.
What is the SMILES notation for 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The canonical SMILES for 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid is C=CC(c1ccc2nc(C)oc2c1)S(=O)(=O)n1c(C(CC)C(=O)O)cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The InChIKey is LVUZWUSWHAIYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-4-17(23(30)31)20-11-15-10-16(24(25,26)27)7-9-19(15)29(20)35(32,33)22(5-2)14-6-8-18-21(12-14)34-13(3)28-18/h5-12,17,22H,2,4H2,1,3H3,(H,30,31).
What are the key properties of 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid has a molecular weight of 506.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid is sourced from PubChem (CID 174546708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).