methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate

C15H14F3NO4 — CID 141482018

IUPACmethyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-22-13(20)10(15(16,17)18)7-9-8-5-3-4-6-11(8)19-12(9)14(21)23-2/h3-6,10,19H,7H2,1-2H3
InChIKeyDGUSKVROSDNLCO-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate

methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate (PubChem CID 141482018) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
PubChem CID141482018
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Namemethyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-22-13(20)10(15(16,17)18)7-9-8-5-3-4-6-11(8)19-12(9)14(21)23-2/h3-6,10,19H,7H2,1-2H3
InChIKeyDGUSKVROSDNLCO-UHFFFAOYSA-N
XLogP2.85
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
CID 11673804
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
CID 11024142

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate (CID 141482018) is methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1CC(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate?
The InChIKey is DGUSKVROSDNLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-22-13(20)10(15(16,17)18)7-9-8-5-3-4-6-11(8)19-12(9)14(21)23-2/h3-6,10,19H,7H2,1-2H3.
What are the key properties of methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate?
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate has a molecular weight of 329.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 141482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).