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

C29H31N3O3 — CID 24717628

IUPAC3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(c3ccccc3OC)CC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H31N3O3/c1-34-22-13-11-21(12-14-22)24(25-20-30-26-8-4-3-7-23(25)26)19-29(33)32-17-15-31(16-18-32)27-9-5-6-10-28(27)35-2/h3-14,20,24,30H,15-19H2,1-2H3
InChIKeyPXTJVOFYLSJPMQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.06
Rot. Bonds7

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

3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 24717628) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID24717628
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(c3ccccc3OC)CC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H31N3O3/c1-34-22-13-11-21(12-14-22)24(25-20-30-26-8-4-3-7-23(25)26)19-29(33)32-17-15-31(16-18-32)27-9-5-6-10-28(27)35-2/h3-14,20,24,30H,15-19H2,1-2H3
InChIKeyPXTJVOFYLSJPMQ-UHFFFAOYSA-N
XLogP5.06
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
(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-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42804608
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 24717628) is 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(C(CC(=O)N2CCN(c3ccccc3OC)CC2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PXTJVOFYLSJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-34-22-13-11-21(12-14-22)24(25-20-30-26-8-4-3-7-23(25)26)19-29(33)32-17-15-31(16-18-32)27-9-5-6-10-28(27)35-2/h3-14,20,24,30H,15-19H2,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 469.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).