N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide

C25H27FN4O — CID 22037937

IUPACN-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(C#N)c(C)n(C3CCN(CCc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O/c1-17-24(16-27)23-8-7-21(28-18(2)31)15-25(23)30(17)22-10-13-29(14-11-22)12-9-19-3-5-20(26)6-4-19/h3-8,15,22H,9-14H2,1-2H3,(H,28,31)
InChIKeyGAURXIFROVOMTA-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.80
Rot. Bonds5

About N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide

N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide (PubChem CID 22037937) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide
PubChem CID22037937
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(C#N)c(C)n(C3CCN(CCc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O/c1-17-24(16-27)23-8-7-21(28-18(2)31)15-25(23)30(17)22-10-13-29(14-11-22)12-9-19-3-5-20(26)6-4-19/h3-8,15,22H,9-14H2,1-2H3,(H,28,31)
InChIKeyGAURXIFROVOMTA-UHFFFAOYSA-N
XLogP4.80
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide (CID 22037937) is N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide is CC(=O)Nc1ccc2c(C#N)c(C)n(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide?
The InChIKey is GAURXIFROVOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17-24(16-27)23-8-7-21(28-18(2)31)15-25(23)30(17)22-10-13-29(14-11-22)12-9-19-3-5-20(26)6-4-19/h3-8,15,22H,9-14H2,1-2H3,(H,28,31).
What are the key properties of N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide?
N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide is sourced from PubChem (CID 22037937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).