(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

C41H37ClFN3O2 — CID 99668457

IUPAC(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(C[C@@H](c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C41H37ClFN3O2/c42-33-11-7-12-35(25-33)44-20-22-45(23-21-44)41(47)26-38(32-10-6-13-36(24-32)48-29-31-8-2-1-3-9-31)39-28-46(40-15-5-4-14-37(39)40)27-30-16-18-34(43)19-17-30/h1-19,24-25,28,38H,20-23,26-27,29H2/t38-/m0/s1
InChIKeyGOPBAGDSUXYSCY-LHEWISCISA-N
MW658.22 g/mol
LogP8.93
Rot. Bonds10

About (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (PubChem CID 99668457) has the molecular formula C41H37ClFN3O2 and a molecular weight of 658.22 g/mol. Its IUPAC name is (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
PubChem CID99668457
Molecular FormulaC41H37ClFN3O2
Molecular Weight658.22 g/mol
Exact Mass657.26
IUPAC Name(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(C[C@@H](c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C41H37ClFN3O2/c42-33-11-7-12-35(25-33)44-20-22-45(23-21-44)41(47)26-38(32-10-6-13-36(24-32)48-29-31-8-2-1-3-9-31)39-28-46(40-15-5-4-14-37(39)40)27-30-16-18-34(43)19-17-30/h1-19,24-25,28,38H,20-23,26-27,29H2/t38-/m0/s1
InChIKeyGOPBAGDSUXYSCY-LHEWISCISA-N
XLogP8.93
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 83273427
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 42664832
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 98926907
3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (CID 99668457) is (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is O=C(C[C@@H](c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The InChIKey is GOPBAGDSUXYSCY-LHEWISCISA-N. The full InChI is InChI=1S/C41H37ClFN3O2/c42-33-11-7-12-35(25-33)44-20-22-45(23-21-44)41(47)26-38(32-10-6-13-36(24-32)48-29-31-8-2-1-3-9-31)39-28-46(40-15-5-4-14-37(39)40)27-30-16-18-34(43)19-17-30/h1-19,24-25,28,38H,20-23,26-27,29H2/t38-/m0/s1.
What are the key properties of (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one has a molecular weight of 658.22 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 99668457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).