N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide

C25H27FN4O — CID 87903495

IUPACN-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide
SMILESCN(C#N)C(=O)Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O/c1-28(18-27)25(31)17-20-2-5-21-9-15-30(24(21)16-20)23-10-13-29(14-11-23)12-8-19-3-6-22(26)7-4-19/h2-7,9,15-16,23H,8,10-14,17H2,1H3
InChIKeyUSTQPCDYAZBFFI-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.14
Rot. Bonds6

About N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide

N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide (PubChem CID 87903495) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide
PubChem CID87903495
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide
SMILESCN(C#N)C(=O)Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O/c1-28(18-27)25(31)17-20-2-5-21-9-15-30(24(21)16-20)23-10-13-29(14-11-23)12-8-19-3-6-22(26)7-4-19/h2-7,9,15-16,23H,8,10-14,17H2,1H3
InChIKeyUSTQPCDYAZBFFI-UHFFFAOYSA-N
XLogP4.14
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide?
The IUPAC name of N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide (CID 87903495) is N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide.
What is the SMILES notation for N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide?
The canonical SMILES for N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide is CN(C#N)C(=O)Cc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide?
The InChIKey is USTQPCDYAZBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-28(18-27)25(31)17-20-2-5-21-9-15-30(24(21)16-20)23-10-13-29(14-11-23)12-8-19-3-6-22(26)7-4-19/h2-7,9,15-16,23H,8,10-14,17H2,1H3.
What are the key properties of N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide?
N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide has a molecular weight of 418.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide is sourced from PubChem (CID 87903495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).