methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

C26H23F3N2O3 — CID 22558780

IUPACmethyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H23F3N2O3/c1-33-24(32)9-4-17-12-21(18-5-8-23-19(14-18)10-11-31-23)25(22(30)13-17)34-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,31H,4,9,15,30H2,1H3
InChIKeyPXPSRPNIUSXPCM-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.12
Rot. Bonds7

About methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 22558780) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID22558780
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Namemethyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H23F3N2O3/c1-33-24(32)9-4-17-12-21(18-5-8-23-19(14-18)10-11-31-23)25(22(30)13-17)34-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,31H,4,9,15,30H2,1H3
InChIKeyPXPSRPNIUSXPCM-UHFFFAOYSA-N
XLogP6.12
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 22558780) is methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is PXPSRPNIUSXPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-33-24(32)9-4-17-12-21(18-5-8-23-19(14-18)10-11-31-23)25(22(30)13-17)34-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,31H,4,9,15,30H2,1H3.
What are the key properties of methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 468.48 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 22558780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).