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

C30H30F3N3O2 — CID 18669059

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C30H30F3N3O2/c1-20-7-13-25-24(19-20)23(29(34-25)21-8-10-22(11-9-21)30(31,32)33)12-14-28(37)36-17-15-35(16-18-36)26-5-3-4-6-27(26)38-2/h3-11,13,19,34H,12,14-18H2,1-2H3
InChIKeyMHQFKUKAMZLTID-UHFFFAOYSA-N
MW521.58 g/mol
LogP6.45
Rot. Bonds6

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

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one (PubChem CID 18669059) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one
PubChem CID18669059
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C30H30F3N3O2/c1-20-7-13-25-24(19-20)23(29(34-25)21-8-10-22(11-9-21)30(31,32)33)12-14-28(37)36-17-15-35(16-18-36)26-5-3-4-6-27(26)38-2/h3-11,13,19,34H,12,14-18H2,1-2H3
InChIKeyMHQFKUKAMZLTID-UHFFFAOYSA-N
XLogP6.45
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.45
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-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one (CID 18669059) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccc(C)cc23)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one?
The InChIKey is MHQFKUKAMZLTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c1-20-7-13-25-24(19-20)23(29(34-25)21-8-10-22(11-9-21)30(31,32)33)12-14-28(37)36-17-15-35(16-18-36)26-5-3-4-6-27(26)38-2/h3-11,13,19,34H,12,14-18H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one has a molecular weight of 521.58 g/mol, XLogP of 6.45, 6 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-(trifluoromethyl)phenyl]-1H-indol-3-yl]propan-1-one is sourced from PubChem (CID 18669059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).