1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one

C32H37N3O2 — CID 18669097

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C32H37N3O2/c1-22(2)24-10-12-25(13-11-24)32-26(27-21-23(3)9-15-28(27)33-32)14-16-31(36)35-19-17-34(18-20-35)29-7-5-6-8-30(29)37-4/h5-13,15,21-22,33H,14,16-20H2,1-4H3
InChIKeyGTSFMMMOSMNNCZ-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.56
Rot. Bonds7

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one (PubChem CID 18669097) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one
PubChem CID18669097
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C32H37N3O2/c1-22(2)24-10-12-25(13-11-24)32-26(27-21-23(3)9-15-28(27)33-32)14-16-31(36)35-19-17-34(18-20-35)29-7-5-6-8-30(29)37-4/h5-13,15,21-22,33H,14,16-20H2,1-4H3
InChIKeyGTSFMMMOSMNNCZ-UHFFFAOYSA-N
XLogP6.56
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one (CID 18669097) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)[nH]c3ccc(C)cc23)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one?
The InChIKey is GTSFMMMOSMNNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-22(2)24-10-12-25(13-11-24)32-26(27-21-23(3)9-15-28(27)33-32)14-16-31(36)35-19-17-34(18-20-35)29-7-5-6-8-30(29)37-4/h5-13,15,21-22,33H,14,16-20H2,1-4H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one has a molecular weight of 495.67 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]propan-1-one is sourced from PubChem (CID 18669097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).