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

C29H31N3O — CID 3613244

IUPAC3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(C(CC(=O)N2CCN(c3ccccc3C)CC2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H31N3O/c1-21-8-7-10-23(18-21)25(26-20-30-27-12-5-4-11-24(26)27)19-29(33)32-16-14-31(15-17-32)28-13-6-3-9-22(28)2/h3-13,18,20,25,30H,14-17,19H2,1-2H3
InChIKeyXZUKCRUYZKDQSI-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.66
Rot. Bonds5

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

3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 3613244) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID3613244
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(C(CC(=O)N2CCN(c3ccccc3C)CC2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H31N3O/c1-21-8-7-10-23(18-21)25(26-20-30-27-12-5-4-11-24(26)27)19-29(33)32-16-14-31(15-17-32)28-13-6-3-9-22(28)2/h3-13,18,20,25,30H,14-17,19H2,1-2H3
InChIKeyXZUKCRUYZKDQSI-UHFFFAOYSA-N
XLogP5.66
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
(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-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
N-ethoxy-3-(1H-indol-3-yl)-3-(3-methylphenyl)propanamide
CID 3537942
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
N-butan-2-yl-3-(1H-indol-3-yl)-3-(3-methylphenyl)propanamide
CID 3529601
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(1H-indol-3-yl)-3-(3-methylphenyl)-N-(4-methylphenyl)propanamide
CID 3422452
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 3613244) is 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(C(CC(=O)N2CCN(c3ccccc3C)CC2)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XZUKCRUYZKDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-21-8-7-10-23(18-21)25(26-20-30-27-12-5-4-11-24(26)27)19-29(33)32-16-14-31(15-17-32)28-13-6-3-9-22(28)2/h3-13,18,20,25,30H,14-17,19H2,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 437.59 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3613244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).