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

C33H39N3O2 — CID 10346229

IUPAC3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)n(C)c3ccc(C)cc23)CC1
InChIInChI=1S/C33H39N3O2/c1-23(2)25-11-13-26(14-12-25)33-27(28-22-24(3)10-16-29(28)34(33)4)15-17-32(37)36-20-18-35(19-21-36)30-8-6-7-9-31(30)38-5/h6-14,16,22-23H,15,17-21H2,1-5H3
InChIKeyOJHVYMWHUUMXOF-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.57
Rot. Bonds7

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

3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 10346229) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID10346229
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)n(C)c3ccc(C)cc23)CC1
InChIInChI=1S/C33H39N3O2/c1-23(2)25-11-13-26(14-12-25)33-27(28-22-24(3)10-16-29(28)34(33)4)15-17-32(37)36-20-18-35(19-21-36)30-8-6-7-9-31(30)38-5/h6-14,16,22-23H,15,17-21H2,1-5H3
InChIKeyOJHVYMWHUUMXOF-UHFFFAOYSA-N
XLogP6.57
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 10346229) is 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)n(C)c3ccc(C)cc23)CC1.
What is the InChIKey of 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is OJHVYMWHUUMXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-23(2)25-11-13-26(14-12-25)33-27(28-22-24(3)10-16-29(28)34(33)4)15-17-32(37)36-20-18-35(19-21-36)30-8-6-7-9-31(30)38-5/h6-14,16,22-23H,15,17-21H2,1-5H3.
What are the key properties of 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 509.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-dimethyl-2-(4-propan-2-ylphenyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10346229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).