N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine

C24H26FN3O — CID 176572719

IUPACN-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine
SMILESCCn1c(C#CNc2ccc(F)cc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C24H26FN3O/c1-2-28-23(9-12-26-21-6-4-20(25)5-7-21)16-19-15-18(3-8-24(19)28)17-27-22-10-13-29-14-11-22/h3-8,15-16,22,26-27H,2,10-11,13-14,17H2,1H3
InChIKeyYRWSEFXDMUFFNU-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.49
Rot. Bonds5

About N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine

N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine (PubChem CID 176572719) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine
PubChem CID176572719
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC NameN-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine
SMILESCCn1c(C#CNc2ccc(F)cc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C24H26FN3O/c1-2-28-23(9-12-26-21-6-4-20(25)5-7-21)16-19-15-18(3-8-24(19)28)17-27-22-10-13-29-14-11-22/h3-8,15-16,22,26-27H,2,10-11,13-14,17H2,1H3
InChIKeyYRWSEFXDMUFFNU-UHFFFAOYSA-N
XLogP4.49
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine?
The IUPAC name of N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine (CID 176572719) is N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine?
The canonical SMILES for N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine is CCn1c(C#CNc2ccc(F)cc2)cc2cc(CNC3CCOCC3)ccc21.
What is the InChIKey of N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine?
The InChIKey is YRWSEFXDMUFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-2-28-23(9-12-26-21-6-4-20(25)5-7-21)16-19-15-18(3-8-24(19)28)17-27-22-10-13-29-14-11-22/h3-8,15-16,22,26-27H,2,10-11,13-14,17H2,1H3.
What are the key properties of N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine?
N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine has a molecular weight of 391.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine is sourced from PubChem (CID 176572719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).