propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate

C22H19F4NO5 — CID 90945417

IUPACpropan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F4NO5/c1-11(2)31-18(29)10-15-12(3)27(16-8-9-17(28)20(23)19(15)16)21(30)13-4-6-14(7-5-13)32-22(24,25)26/h4-9,11,28H,10H2,1-3H3
InChIKeyPCAJRYRANNAEIQ-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.88
Rot. Bonds5

About propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate

propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate (PubChem CID 90945417) has the molecular formula C22H19F4NO5 and a molecular weight of 453.39 g/mol. Its IUPAC name is propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
PubChem CID90945417
Molecular FormulaC22H19F4NO5
Molecular Weight453.39 g/mol
Exact Mass453.12
IUPAC Namepropan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F4NO5/c1-11(2)31-18(29)10-15-12(3)27(16-8-9-17(28)20(23)19(15)16)21(30)13-4-6-14(7-5-13)32-22(24,25)26/h4-9,11,28H,10H2,1-3H3
InChIKeyPCAJRYRANNAEIQ-UHFFFAOYSA-N
XLogP4.88
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 91501750
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69487316
2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 90772220
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485358
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
cyclobutyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90982854
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 91032682
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
(2R)-2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-methylpropanamide
CID 69485491
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485753

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate (CID 90945417) is propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate is Cc1c(CC(=O)OC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?
The InChIKey is PCAJRYRANNAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO5/c1-11(2)31-18(29)10-15-12(3)27(16-8-9-17(28)20(23)19(15)16)21(30)13-4-6-14(7-5-13)32-22(24,25)26/h4-9,11,28H,10H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?
propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate has a molecular weight of 453.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate is sourced from PubChem (CID 90945417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).