2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate

C22H21F3NO4- — CID 150411797

IUPAC2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate
SMILESCCC(C(=O)[O-])c1[nH]c2cccc(OC)c2c1COCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO4/c1-3-15(21(27)28)20-16(19-17(26-20)5-4-6-18(19)29-2)12-30-11-13-7-9-14(10-8-13)22(23,24)25/h4-10,15,26H,3,11-12H2,1-2H3,(H,27,28)/p-1
InChIKeyHFXZBJOQLSXOSJ-UHFFFAOYSA-M
MW420.41 g/mol
LogP4.16
Rot. Bonds8

About 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate

2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate (PubChem CID 150411797) has the molecular formula C22H21F3NO4- and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate.

Molecular Properties

Compound Name2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate
PubChem CID150411797
Molecular FormulaC22H21F3NO4-
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate
SMILESCCC(C(=O)[O-])c1[nH]c2cccc(OC)c2c1COCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO4/c1-3-15(21(27)28)20-16(19-17(26-20)5-4-6-18(19)29-2)12-30-11-13-7-9-14(10-8-13)22(23,24)25/h4-10,15,26H,3,11-12H2,1-2H3,(H,27,28)/p-1
InChIKeyHFXZBJOQLSXOSJ-UHFFFAOYSA-M
XLogP4.16
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methoxy]-9H-carbazole
CID 175538568
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
4-methoxy-3-(trifluoromethyl)-1H-indole-2-carboxamide
CID 175836718
[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
CID 174480491
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
CID 59658371
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 139894771
2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene
CID 177493638

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate?
The IUPAC name of 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate (CID 150411797) is 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate.
What is the SMILES notation for 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate?
The canonical SMILES for 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate is CCC(C(=O)[O-])c1[nH]c2cccc(OC)c2c1COCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate?
The InChIKey is HFXZBJOQLSXOSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22F3NO4/c1-3-15(21(27)28)20-16(19-17(26-20)5-4-6-18(19)29-2)12-30-11-13-7-9-14(10-8-13)22(23,24)25/h4-10,15,26H,3,11-12H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate?
2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate has a molecular weight of 420.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-2-yl]butanoate is sourced from PubChem (CID 150411797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).