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

C29H30FN3O2 — CID 93125113

IUPAC(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccccc1[C@H](CC(=O)N1CCN(c2ccccc2F)CC1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H30FN3O2/c1-31-20-24(21-9-3-6-12-26(21)31)23(22-10-4-8-14-28(22)35-2)19-29(34)33-17-15-32(16-18-33)27-13-7-5-11-25(27)30/h3-14,20,23H,15-19H2,1-2H3/t23-/m0/s1
InChIKeyHSJJMJDSQPHCFD-QHCPKHFHSA-N
MW471.58 g/mol
LogP5.20
Rot. Bonds6

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

(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 93125113) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
PubChem CID93125113
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccccc1[C@H](CC(=O)N1CCN(c2ccccc2F)CC1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H30FN3O2/c1-31-20-24(21-9-3-6-12-26(21)31)23(22-10-4-8-14-28(22)35-2)19-29(34)33-17-15-32(16-18-33)27-13-7-5-11-25(27)30/h3-14,20,23H,15-19H2,1-2H3/t23-/m0/s1
InChIKeyHSJJMJDSQPHCFD-QHCPKHFHSA-N
XLogP5.20
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 7417593
(3R)-3-(2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29105223
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one (CID 93125113) is (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one is COc1ccccc1[C@H](CC(=O)N1CCN(c2ccccc2F)CC1)c1cn(C)c2ccccc12.
What is the InChIKey of (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is HSJJMJDSQPHCFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-31-20-24(21-9-3-6-12-26(21)31)23(22-10-4-8-14-28(22)35-2)19-29(34)33-17-15-32(16-18-33)27-13-7-5-11-25(27)30/h3-14,20,23H,15-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 471.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 93125113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).