4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole

C24H26FN5O — CID 90872968

IUPAC4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole
SMILESCC(c1ccc(F)cc1)N1CCN(c2cc(OC3=CC=CC4N=CCC34)ncn2)CC1
InChIInChI=1S/C24H26FN5O/c1-17(18-5-7-19(25)8-6-18)29-11-13-30(14-12-29)23-15-24(28-16-27-23)31-22-4-2-3-21-20(22)9-10-26-21/h2-8,10,15-17,20-21H,9,11-14H2,1H3
InChIKeyAPUDCWMTBSZHKO-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.79
Rot. Bonds5

About 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole

4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole (PubChem CID 90872968) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole
PubChem CID90872968
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole
SMILESCC(c1ccc(F)cc1)N1CCN(c2cc(OC3=CC=CC4N=CCC34)ncn2)CC1
InChIInChI=1S/C24H26FN5O/c1-17(18-5-7-19(25)8-6-18)29-11-13-30(14-12-29)23-15-24(28-16-27-23)31-22-4-2-3-21-20(22)9-10-26-21/h2-8,10,15-17,20-21H,9,11-14H2,1H3
InChIKeyAPUDCWMTBSZHKO-UHFFFAOYSA-N
XLogP3.79
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole?
The IUPAC name of 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole (CID 90872968) is 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole?
The canonical SMILES for 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole is CC(c1ccc(F)cc1)N1CCN(c2cc(OC3=CC=CC4N=CCC34)ncn2)CC1.
What is the InChIKey of 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole?
The InChIKey is APUDCWMTBSZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-17(18-5-7-19(25)8-6-18)29-11-13-30(14-12-29)23-15-24(28-16-27-23)31-22-4-2-3-21-20(22)9-10-26-21/h2-8,10,15-17,20-21H,9,11-14H2,1H3.
What are the key properties of 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole?
4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole has a molecular weight of 419.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 90872968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).