3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane

C28H40N4O2 — CID 143644733

IUPAC3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CC(C)Oc1ccccc1N1CCN(CC2CC(CN3CCc4ccccc43)=NO2)CC1
InChIInChI=1S/C26H34N4O2.C2H6/c1-20(2)31-26-10-6-5-9-25(26)29-15-13-28(14-16-29)19-23-17-22(27-32-23)18-30-12-11-21-7-3-4-8-24(21)30;1-2/h3-10,20,23H,11-19H2,1-2H3;1-2H3
InChIKeyZBVBGAPTUIALGU-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.83
Rot. Bonds7

About 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane

3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane (PubChem CID 143644733) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane
PubChem CID143644733
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CC(C)Oc1ccccc1N1CCN(CC2CC(CN3CCc4ccccc43)=NO2)CC1
InChIInChI=1S/C26H34N4O2.C2H6/c1-20(2)31-26-10-6-5-9-25(26)29-15-13-28(14-16-29)19-23-17-22(27-32-23)18-30-12-11-21-7-3-4-8-24(21)30;1-2/h3-10,20,23H,11-19H2,1-2H3;1-2H3
InChIKeyZBVBGAPTUIALGU-UHFFFAOYSA-N
XLogP4.83
TPSA40.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane with MolForge

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Related Compounds

1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 25001078
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 158144954
3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
CID 162229495
5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde
CID 89242111
morpholin-4-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24997581
(4-phenoxypiperidin-1-yl)-[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24998194
(4-phenoxypiperidin-1-yl)-[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24998195
(5-chloro-2,3-dihydro-1H-indol-3-yl)-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 69165508
5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophene-2-carbaldehyde
CID 102379277
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one
CID 10836245
1-[2-(1-methylpyrrol-2-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10520288
1-[2-(4-bromophenyl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10644841

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane?
The IUPAC name of 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane (CID 143644733) is 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane is CC.CC(C)Oc1ccccc1N1CCN(CC2CC(CN3CCc4ccccc43)=NO2)CC1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane?
The InChIKey is ZBVBGAPTUIALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.C2H6/c1-20(2)31-26-10-6-5-9-25(26)29-15-13-28(14-16-29)19-23-17-22(27-32-23)18-30-12-11-21-7-3-4-8-24(21)30;1-2/h3-10,20,23H,11-19H2,1-2H3;1-2H3.
What are the key properties of 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane?
3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane has a molecular weight of 464.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane is sourced from PubChem (CID 143644733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).