1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one

C16H17F2NO — CID 66917928

IUPAC1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
SMILESCC12CCCC=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C16H17F2NO/c1-16-7-3-2-4-14(16)19(15(20)9-16)10-11-5-6-12(17)13(18)8-11/h4-6,8H,2-3,7,9-10H2,1H3
InChIKeyXKNHTPIJLFXUDD-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.77
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one

1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one (PubChem CID 66917928) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
PubChem CID66917928
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
SMILESCC12CCCC=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C16H17F2NO/c1-16-7-3-2-4-14(16)19(15(20)9-16)10-11-5-6-12(17)13(18)8-11/h4-6,8H,2-3,7,9-10H2,1H3
InChIKeyXKNHTPIJLFXUDD-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one (CID 66917928) is 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one is CC12CCCC=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
The InChIKey is XKNHTPIJLFXUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-16-7-3-2-4-14(16)19(15(20)9-16)10-11-5-6-12(17)13(18)8-11/h4-6,8H,2-3,7,9-10H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one?
1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one has a molecular weight of 277.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one is sourced from PubChem (CID 66917928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).