(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

C28H27FN2O — CID 93110563

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C28H27FN2O/c29-23-14-12-22(13-15-23)25(18-28(32)30-16-6-7-17-30)26-20-31(19-21-8-2-1-3-9-21)27-11-5-4-10-24(26)27/h1-5,8-15,20,25H,6-7,16-19H2/t25-/m1/s1
InChIKeySQZZUUVSDXTVRE-RUZDIDTESA-N
MW426.54 g/mol
LogP5.97
Rot. Bonds6

About (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 93110563) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID93110563
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C28H27FN2O/c29-23-14-12-22(13-15-23)25(18-28(32)30-16-6-7-17-30)26-20-31(19-21-8-2-1-3-9-21)27-11-5-4-10-24(26)27/h1-5,8-15,20,25H,6-7,16-19H2/t25-/m1/s1
InChIKeySQZZUUVSDXTVRE-RUZDIDTESA-N
XLogP5.97
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 91634984

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 93110563) is (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is O=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SQZZUUVSDXTVRE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27FN2O/c29-23-14-12-22(13-15-23)25(18-28(32)30-16-6-7-17-30)26-20-31(19-21-8-2-1-3-9-21)27-11-5-4-10-24(26)27/h1-5,8-15,20,25H,6-7,16-19H2/t25-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 426.54 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93110563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).