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

C26H21F3N2O5 — CID 22558868

IUPACmethyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3[nH]ccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21F3N2O5/c1-35-24(32)9-4-17-12-21(18-5-8-22-19(14-18)10-11-30-22)25(23(13-17)31(33)34)36-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,30H,4,9,15H2,1H3
InChIKeyUJTYTMZDOXBKGW-UHFFFAOYSA-N
MW498.46 g/mol
LogP6.45
Rot. Bonds8

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

methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 22558868) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID22558868
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Namemethyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3[nH]ccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21F3N2O5/c1-35-24(32)9-4-17-12-21(18-5-8-22-19(14-18)10-11-30-22)25(23(13-17)31(33)34)36-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,30H,4,9,15H2,1H3
InChIKeyUJTYTMZDOXBKGW-UHFFFAOYSA-N
XLogP6.45
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648071
16-(4-Methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 54586379
2-Amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54767996
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
CID 139561048
2-(2-((4-(3-(aminomethyl)-2-fluorophenyl)-1H-indol-6-yl)methoxy)phenyl)acetic Acid
CID 139561443
2-[2-[[4-[3-(aminomethyl)-5-fluorophenyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
CID 139561656
2-Nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54765598
2-(2-((4-(3-(aminomethyl)phenyl)-1H-indol-6-yl)methoxy)phenyl)acetic Acid
CID 139561659
(4-nitrophenyl) 4-(1H-indol-3-yl)butanoate
CID 85821806
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
6-[bis(5-nitro-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)-8-methylchromen-2-one
CID 137650982
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 22558868) is methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3[nH]ccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is UJTYTMZDOXBKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c1-35-24(32)9-4-17-12-21(18-5-8-22-19(14-18)10-11-30-22)25(23(13-17)31(33)34)36-15-16-2-6-20(7-3-16)26(27,28)29/h2-3,5-8,10-14,30H,4,9,15H2,1H3.
What are the key properties of methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 498.46 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 22558868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).