3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one

C35H43N3O — CID 83287566

About 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one (PubChem CID 83287566) has the molecular formula C35H43N3O and a molecular weight of 521.75 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
• PubChem CID: 83287566
• Molecular Formula: C35H43N3O
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.34
• IUPAC Name: 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
• SMILES: CCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2cn(Cc3ccc(C)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C35H43N3O/c1-6-36-19-21-37(22-20-36)34(39)23-31(28-15-17-29(18-16-28)35(3,4)5)32-25-38(33-10-8-7-9-30(32)33)24-27-13-11-26(2)12-14-27/h7-18,25,31H,6,19-24H2,1-5H3
• InChIKey: SCWRQSZSWKFPEB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?

The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one (CID 83287566) is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one is CCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2cn(Cc3ccc(C)cc3)c3ccccc23)CC1.

What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?

The InChIKey is SCWRQSZSWKFPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O/c1-6-36-19-21-37(22-20-36)34(39)23-31(28-15-17-29(18-16-28)35(3,4)5)32-25-38(33-10-8-7-9-30(32)33)24-27-13-11-26(2)12-14-27/h7-18,25,31H,6,19-24H2,1-5H3.

What are the key properties of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one has a molecular weight of 521.75 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 83287566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).