[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate

C21H27F3N2O3 — CID 118722410

IUPAC[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H27F3N2O3/c1-12(27)29-11-16-7-13-4-2-3-5-20(13)26(16)21(28)9-15(25)6-14-8-18(23)19(24)10-17(14)22/h8,10,13,15-16,20H,2-7,9,11,25H2,1H3/t13-,15+,16-,20-/m0/s1
InChIKeyDJJDMDCQSLKDBW-YEOLMYPVSA-N
MW412.45 g/mol
LogP3.09
Rot. Bonds6

About [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate

[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate (PubChem CID 118722410) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate
PubChem CID118722410
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H27F3N2O3/c1-12(27)29-11-16-7-13-4-2-3-5-20(13)26(16)21(28)9-15(25)6-14-8-18(23)19(24)10-17(14)22/h8,10,13,15-16,20H,2-7,9,11,25H2,1H3/t13-,15+,16-,20-/m0/s1
InChIKeyDJJDMDCQSLKDBW-YEOLMYPVSA-N
XLogP3.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate?
The IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate (CID 118722410) is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate?
The canonical SMILES for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate?
The InChIKey is DJJDMDCQSLKDBW-YEOLMYPVSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-12(27)29-11-16-7-13-4-2-3-5-20(13)26(16)21(28)9-15(25)6-14-8-18(23)19(24)10-17(14)22/h8,10,13,15-16,20H,2-7,9,11,25H2,1H3/t13-,15+,16-,20-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate?
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate has a molecular weight of 412.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate is sourced from PubChem (CID 118722410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).