methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate

C20H21F2NO3 — CID 66917755

IUPACmethyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C2N(Cc3ccc(F)c(F)c3)C(=O)CC2(C)CCC1
InChIInChI=1S/C20H21F2NO3/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/h5-8,10H,3-4,9,11-12H2,1-2H3/b8-6+
InChIKeyHJUCIROPZIEYTD-SOFGYWHQSA-N
MW361.39 g/mol
LogP3.87
Rot. Bonds4

About methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate

methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate (PubChem CID 66917755) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
PubChem CID66917755
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C2N(Cc3ccc(F)c(F)c3)C(=O)CC2(C)CCC1
InChIInChI=1S/C20H21F2NO3/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/h5-8,10H,3-4,9,11-12H2,1-2H3/b8-6+
InChIKeyHJUCIROPZIEYTD-SOFGYWHQSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate (CID 66917755) is methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate is COC(=O)/C=C/C1=C2N(Cc3ccc(F)c(F)c3)C(=O)CC2(C)CCC1.
What is the InChIKey of methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The InChIKey is HJUCIROPZIEYTD-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H21F2NO3/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/h5-8,10H,3-4,9,11-12H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate has a molecular weight of 361.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate is sourced from PubChem (CID 66917755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).