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

C28H28FN3O2 — CID 93110505

IUPAC(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H28FN3O2/c1-34-27-9-5-4-8-26(27)31-14-16-32(17-15-31)28(33)18-23(20-10-12-21(29)13-11-20)24-19-30-25-7-3-2-6-22(24)25/h2-13,19,23,30H,14-18H2,1H3/t23-/m1/s1
InChIKeyBNVZIKJCRFISMY-HSZRJFAPSA-N
MW457.55 g/mol
LogP5.19
Rot. Bonds6

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

(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 93110505) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID93110505
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H28FN3O2/c1-34-27-9-5-4-8-26(27)31-14-16-32(17-15-31)28(33)18-23(20-10-12-21(29)13-11-20)24-19-30-25-7-3-2-6-22(24)25/h2-13,19,23,30H,14-18H2,1H3/t23-/m1/s1
InChIKeyBNVZIKJCRFISMY-HSZRJFAPSA-N
XLogP5.19
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 24717628
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
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
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
(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
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 93110505) is (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)C[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is BNVZIKJCRFISMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-34-27-9-5-4-8-26(27)31-14-16-32(17-15-31)28(33)18-23(20-10-12-21(29)13-11-20)24-19-30-25-7-3-2-6-22(24)25/h2-13,19,23,30H,14-18H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 457.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93110505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).