3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid

C19H21F2NO3 — CID 66917844

IUPAC3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid
SMILESCC12CCCC(CCC(=O)O)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C19H21F2NO3/c1-19-8-2-3-13(5-7-17(24)25)18(19)22(16(23)10-19)11-12-4-6-14(20)15(21)9-12/h4,6,9H,2-3,5,7-8,10-11H2,1H3,(H,24,25)
InChIKeyGXEBETDUPSCWQL-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.01
Rot. Bonds5

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

3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid (PubChem CID 66917844) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid
PubChem CID66917844
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid
SMILESCC12CCCC(CCC(=O)O)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C19H21F2NO3/c1-19-8-2-3-13(5-7-17(24)25)18(19)22(16(23)10-19)11-12-4-6-14(20)15(21)9-12/h4,6,9H,2-3,5,7-8,10-11H2,1H3,(H,24,25)
InChIKeyGXEBETDUPSCWQL-UHFFFAOYSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid (CID 66917844) is 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid is CC12CCCC(CCC(=O)O)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid?
The InChIKey is GXEBETDUPSCWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-19-8-2-3-13(5-7-17(24)25)18(19)22(16(23)10-19)11-12-4-6-14(20)15(21)9-12/h4,6,9H,2-3,5,7-8,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid?
3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid has a molecular weight of 349.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid is sourced from PubChem (CID 66917844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).