3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one

C28H37N3O2 — CID 83282119

IUPAC3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C28H37N3O2/c1-6-30-13-15-31(16-14-30)27(32)18-23(20-7-9-21(10-8-20)28(2,3)4)25-19-29-26-12-11-22(33-5)17-24(25)26/h7-12,17,19,23,29H,6,13-16,18H2,1-5H3
InChIKeyYLFIJDNTYXAWEX-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.16
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one (PubChem CID 83282119) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one
PubChem CID83282119
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C28H37N3O2/c1-6-30-13-15-31(16-14-30)27(32)18-23(20-7-9-21(10-8-20)28(2,3)4)25-19-29-26-12-11-22(33-5)17-24(25)26/h7-12,17,19,23,29H,6,13-16,18H2,1-5H3
InChIKeyYLFIJDNTYXAWEX-UHFFFAOYSA-N
XLogP5.16
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
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
(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 93299605
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 93122110
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285417
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one (CID 83282119) is 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one is CCN1CCN(C(=O)CC(c2ccc(C(C)(C)C)cc2)c2c[nH]c3ccc(OC)cc23)CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one?
The InChIKey is YLFIJDNTYXAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-6-30-13-15-31(16-14-30)27(32)18-23(20-7-9-21(10-8-20)28(2,3)4)25-19-29-26-12-11-22(33-5)17-24(25)26/h7-12,17,19,23,29H,6,13-16,18H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one?
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(5-methoxy-1H-indol-3-yl)propan-1-one has a molecular weight of 447.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 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-(5-methoxy-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 83282119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).