methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate

C14H13F3N2O5 — CID 72683042

IUPACmethyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(C)(Cc1c[nH]c2ccc(OC(F)(F)F)cc12)[N+](=O)[O-]
InChIInChI=1S/C14H13F3N2O5/c1-13(19(21)22,12(20)23-2)6-8-7-18-11-4-3-9(5-10(8)11)24-14(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyZULBCLHEVVIEHO-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate

methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate (PubChem CID 72683042) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate
PubChem CID72683042
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(C)(Cc1c[nH]c2ccc(OC(F)(F)F)cc12)[N+](=O)[O-]
InChIInChI=1S/C14H13F3N2O5/c1-13(19(21)22,12(20)23-2)6-8-7-18-11-4-3-9(5-10(8)11)24-14(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyZULBCLHEVVIEHO-UHFFFAOYSA-N
XLogP2.82
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.82
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

methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
methyl 2-amino-3-(5-bromo-1H-indol-3-yl)-2-methylpropanoate
CID 90842063
3-methyl-6-(trifluoromethoxy)-1H-quinolin-4-one
CID 71146329
ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate
CID 90801911
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
3-(5-chloro-1H-indol-3-yl)-N-[3-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]propanamide
CID 71816540
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883
5-methoxy-3-(3,3,3-trifluoropropyl)-1H-indole
CID 102104245
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209629

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate (CID 72683042) is methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate is COC(=O)C(C)(Cc1c[nH]c2ccc(OC(F)(F)F)cc12)[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate?
The InChIKey is ZULBCLHEVVIEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5/c1-13(19(21)22,12(20)23-2)6-8-7-18-11-4-3-9(5-10(8)11)24-14(15,16)17/h3-5,7,18H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate?
methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate has a molecular weight of 346.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 72683042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).