methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate

C20H25F2NO3 — CID 66917805

IUPACmethyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
SMILESCOC(=O)CCC1CCCC2(C)CC(=O)N(Cc3ccc(F)c(F)c3)C12
InChIInChI=1S/C20H25F2NO3/c1-20-9-3-4-14(6-8-18(25)26-2)19(20)23(17(24)11-20)12-13-5-7-15(21)16(22)10-13/h5,7,10,14,19H,3-4,6,8-9,11-12H2,1-2H3
InChIKeyBWCWBLQJRAEPPV-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.83
Rot. Bonds5

About methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate

methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate (PubChem CID 66917805) has the molecular formula C20H25F2NO3 and a molecular weight of 365.42 g/mol. Its IUPAC name is methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
PubChem CID66917805
Molecular FormulaC20H25F2NO3
Molecular Weight365.42 g/mol
Exact Mass365.18
IUPAC Namemethyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
SMILESCOC(=O)CCC1CCCC2(C)CC(=O)N(Cc3ccc(F)c(F)c3)C12
InChIInChI=1S/C20H25F2NO3/c1-20-9-3-4-14(6-8-18(25)26-2)19(20)23(17(24)11-20)12-13-5-7-15(21)16(22)10-13/h5,7,10,14,19H,3-4,6,8-9,11-12H2,1-2H3
InChIKeyBWCWBLQJRAEPPV-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate?
The IUPAC name of methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate (CID 66917805) is methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate is COC(=O)CCC1CCCC2(C)CC(=O)N(Cc3ccc(F)c(F)c3)C12.
What is the InChIKey of methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate?
The InChIKey is BWCWBLQJRAEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO3/c1-20-9-3-4-14(6-8-18(25)26-2)19(20)23(17(24)11-20)12-13-5-7-15(21)16(22)10-13/h5,7,10,14,19H,3-4,6,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate?
methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate has a molecular weight of 365.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate is sourced from PubChem (CID 66917805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).