3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one

C27H35N3O — CID 42808915

IUPAC3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H35N3O/c1-5-29-14-16-30(17-15-29)26(31)18-23(20-10-12-21(13-11-20)27(2,3)4)24-19-28-25-9-7-6-8-22(24)25/h6-13,19,23,28H,5,14-18H2,1-4H3
InChIKeyDOJRTIUDQQIKSD-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.15
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 42808915) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID42808915
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H35N3O/c1-5-29-14-16-30(17-15-29)26(31)18-23(20-10-12-21(13-11-20)27(2,3)4)24-19-28-25-9-7-6-8-22(24)25/h6-13,19,23,28H,5,14-18H2,1-4H3
InChIKeyDOJRTIUDQQIKSD-UHFFFAOYSA-N
XLogP5.15
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one
CID 83282119
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 24717628
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42802185
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 93122110
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 93299605
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one (CID 42808915) is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one is CCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is DOJRTIUDQQIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-5-29-14-16-30(17-15-29)26(31)18-23(20-10-12-21(13-11-20)27(2,3)4)24-19-28-25-9-7-6-8-22(24)25/h6-13,19,23,28H,5,14-18H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 417.60 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 42808915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).