ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate

C21H23F3N2O4 — CID 51664433

IUPACethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(n1-c1ccc(OC(F)(F)F)cc1)C[C@@H](C)C/C2=N/OC
InChIInChI=1S/C21H23F3N2O4/c1-4-29-20(27)12-15-11-17-18(25-28-3)9-13(2)10-19(17)26(15)14-5-7-16(8-6-14)30-21(22,23)24/h5-8,11,13H,4,9-10,12H2,1-3H3/b25-18-/t13-/m0/s1
InChIKeyCXZJGLZFAKAXPG-UBADJDBSSA-N
MW424.42 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate

ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate (PubChem CID 51664433) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate
PubChem CID51664433
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Nameethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(n1-c1ccc(OC(F)(F)F)cc1)C[C@@H](C)C/C2=N/OC
InChIInChI=1S/C21H23F3N2O4/c1-4-29-20(27)12-15-11-17-18(25-28-3)9-13(2)10-19(17)26(15)14-5-7-16(8-6-14)30-21(22,23)24/h5-8,11,13H,4,9-10,12H2,1-3H3/b25-18-/t13-/m0/s1
InChIKeyCXZJGLZFAKAXPG-UBADJDBSSA-N
XLogP4.41
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate?
The IUPAC name of ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate (CID 51664433) is ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate is CCOC(=O)Cc1cc2c(n1-c1ccc(OC(F)(F)F)cc1)C[C@@H](C)C/C2=N/OC.
What is the InChIKey of ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate?
The InChIKey is CXZJGLZFAKAXPG-UBADJDBSSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-4-29-20(27)12-15-11-17-18(25-28-3)9-13(2)10-19(17)26(15)14-5-7-16(8-6-14)30-21(22,23)24/h5-8,11,13H,4,9-10,12H2,1-3H3/b25-18-/t13-/m0/s1.
What are the key properties of ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate?
ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate has a molecular weight of 424.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate is sourced from PubChem (CID 51664433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).