N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine

C26H27FN2O — CID 67997503

IUPACN,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
SMILESCCN(CC)CCn1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H27FN2O/c1-3-28(4-2)17-18-29-16-15-22-19-21(7-14-26(22)29)20-5-10-24(11-6-20)30-25-12-8-23(27)9-13-25/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeyKTMYZIRMTGDPOB-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.58
Rot. Bonds8

About N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine

N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine (PubChem CID 67997503) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
PubChem CID67997503
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC NameN,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
SMILESCCN(CC)CCn1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H27FN2O/c1-3-28(4-2)17-18-29-16-15-22-19-21(7-14-26(22)29)20-5-10-24(11-6-20)30-25-12-8-23(27)9-13-25/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeyKTMYZIRMTGDPOB-UHFFFAOYSA-N
XLogP6.58
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine (CID 67997503) is N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine is CCN(CC)CCn1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccc21.
What is the InChIKey of N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine?
The InChIKey is KTMYZIRMTGDPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-28(4-2)17-18-29-16-15-22-19-21(7-14-26(22)29)20-5-10-24(11-6-20)30-25-12-8-23(27)9-13-25/h5-16,19H,3-4,17-18H2,1-2H3.
What are the key properties of N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine?
N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine has a molecular weight of 402.51 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine is sourced from PubChem (CID 67997503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).