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

C33H39N3O2 — CID 18669089

IUPAC3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C33H39N3O2/c1-23-10-16-28-27(22-23)26(32(34-28)24-11-13-25(14-12-24)33(2,3)4)15-17-31(37)36-20-18-35(19-21-36)29-8-6-7-9-30(29)38-5/h6-14,16,22,34H,15,17-21H2,1-5H3
InChIKeyUZMHAYYMGKNSCN-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.73
Rot. Bonds6

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

3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 18669089) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID18669089
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C33H39N3O2/c1-23-10-16-28-27(22-23)26(32(34-28)24-11-13-25(14-12-24)33(2,3)4)15-17-31(37)36-20-18-35(19-21-36)29-8-6-7-9-30(29)38-5/h6-14,16,22,34H,15,17-21H2,1-5H3
InChIKeyUZMHAYYMGKNSCN-UHFFFAOYSA-N
XLogP6.73
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 18669089) is 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)(C)C)cc3)[nH]c3ccc(C)cc23)CC1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is UZMHAYYMGKNSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-23-10-16-28-27(22-23)26(32(34-28)24-11-13-25(14-12-24)33(2,3)4)15-17-31(37)36-20-18-35(19-21-36)29-8-6-7-9-30(29)38-5/h6-14,16,22,34H,15,17-21H2,1-5H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 509.69 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18669089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).