ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C14H14F3NO3 — CID 87937607

IUPACethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(C=O)C1C
InChIInChI=1S/C14H14F3NO3/c1-3-21-13(20)18-8(2)11(7-19)10-5-4-9(6-12(10)18)14(15,16)17/h4-8,11H,3H2,1-2H3
InChIKeySPDYJCNUNGBUNB-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.35
Rot. Bonds2

About ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 87937607) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID87937607
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(C=O)C1C
InChIInChI=1S/C14H14F3NO3/c1-3-21-13(20)18-8(2)11(7-19)10-5-4-9(6-12(10)18)14(15,16)17/h4-8,11H,3H2,1-2H3
InChIKeySPDYJCNUNGBUNB-UHFFFAOYSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 11685291
ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937559
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57143087
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90982772
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 10112894
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 87937607) is ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)N1c2cc(C(F)(F)F)ccc2C(C=O)C1C.
What is the InChIKey of ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is SPDYJCNUNGBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-21-13(20)18-8(2)11(7-19)10-5-4-9(6-12(10)18)14(15,16)17/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 87937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).