3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one

C27H33N3O3 — CID 55415175

IUPAC3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(CC3CCCO3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-32-21-10-8-20(9-11-21)27-24(23-6-2-3-7-25(23)28-27)12-13-26(31)30-16-14-29(15-17-30)19-22-5-4-18-33-22/h2-3,6-11,22,28H,4-5,12-19H2,1H3
InChIKeyKUQVITUDIOJPTH-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.10
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one

3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 55415175) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID55415175
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(CC3CCCO3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-32-21-10-8-20(9-11-21)27-24(23-6-2-3-7-25(23)28-27)12-13-26(31)30-16-14-29(15-17-30)19-22-5-4-18-33-22/h2-3,6-11,22,28H,4-5,12-19H2,1H3
InChIKeyKUQVITUDIOJPTH-UHFFFAOYSA-N
XLogP4.10
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 55415175) is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(CC3CCCO3)CC2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is KUQVITUDIOJPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-32-21-10-8-20(9-11-21)27-24(23-6-2-3-7-25(23)28-27)12-13-26(31)30-16-14-29(15-17-30)19-22-5-4-18-33-22/h2-3,6-11,22,28H,4-5,12-19H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55415175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).