N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide

C24H32FN3O2 — CID 91909601

IUPACN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide
SMILESCN1C(=O)C(CC(=O)NCC2CCN(Cc3cccc(F)c3)CC2)=C2CCCCC21
InChIInChI=1S/C24H32FN3O2/c1-27-22-8-3-2-7-20(22)21(24(27)30)14-23(29)26-15-17-9-11-28(12-10-17)16-18-5-4-6-19(25)13-18/h4-6,13,17,22H,2-3,7-12,14-16H2,1H3,(H,26,29)
InChIKeyGIXOVXFQJMWSCV-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.26
Rot. Bonds6

About N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide (PubChem CID 91909601) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide
PubChem CID91909601
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide
SMILESCN1C(=O)C(CC(=O)NCC2CCN(Cc3cccc(F)c3)CC2)=C2CCCCC21
InChIInChI=1S/C24H32FN3O2/c1-27-22-8-3-2-7-20(22)21(24(27)30)14-23(29)26-15-17-9-11-28(12-10-17)16-18-5-4-6-19(25)13-18/h4-6,13,17,22H,2-3,7-12,14-16H2,1H3,(H,26,29)
InChIKeyGIXOVXFQJMWSCV-UHFFFAOYSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide (CID 91909601) is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide is CN1C(=O)C(CC(=O)NCC2CCN(Cc3cccc(F)c3)CC2)=C2CCCCC21.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide?
The InChIKey is GIXOVXFQJMWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-27-22-8-3-2-7-20(22)21(24(27)30)14-23(29)26-15-17-9-11-28(12-10-17)16-18-5-4-6-19(25)13-18/h4-6,13,17,22H,2-3,7-12,14-16H2,1H3,(H,26,29).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide?
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide is sourced from PubChem (CID 91909601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).