2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C21H21ClF4N2O2 — CID 58779111

IUPAC2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCOc1cc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2cc1Cl
InChIInChI=1S/C21H21ClF4N2O2/c1-29-19-8-16-14(11-28-18(16)9-17(19)22)5-6-27-10-13-3-2-4-15(7-13)30-12-21(25,26)20(23)24/h2-4,7-9,11,20,27-28H,5-6,10,12H2,1H3
InChIKeyVBOQJBVRQUSWDB-UHFFFAOYSA-N
MW444.86 g/mol
LogP5.44
Rot. Bonds10

About 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 58779111) has the molecular formula C21H21ClF4N2O2 and a molecular weight of 444.86 g/mol. Its IUPAC name is 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID58779111
Molecular FormulaC21H21ClF4N2O2
Molecular Weight444.86 g/mol
Exact Mass444.12
IUPAC Name2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCOc1cc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2cc1Cl
InChIInChI=1S/C21H21ClF4N2O2/c1-29-19-8-16-14(11-28-18(16)9-17(19)22)5-6-27-10-13-3-2-4-15(7-13)30-12-21(25,26)20(23)24/h2-4,7-9,11,20,27-28H,5-6,10,12H2,1H3
InChIKeyVBOQJBVRQUSWDB-UHFFFAOYSA-N
XLogP5.44
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 58779111) is 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is COc1cc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2cc1Cl.
What is the InChIKey of 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is VBOQJBVRQUSWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O2/c1-29-19-8-16-14(11-28-18(16)9-17(19)22)5-6-27-10-13-3-2-4-15(7-13)30-12-21(25,26)20(23)24/h2-4,7-9,11,20,27-28H,5-6,10,12H2,1H3.
What are the key properties of 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 444.86 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-methoxy-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 58779111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).