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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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).