(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C34H31FN2O2 — CID 93064403

IUPAC(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C34H31FN2O2/c35-27-17-15-25(16-18-27)23-37-24-32(30-13-4-5-14-33(30)37)31(22-34(38)36-19-6-7-20-36)26-9-8-12-29(21-26)39-28-10-2-1-3-11-28/h1-5,8-18,21,24,31H,6-7,19-20,22-23H2/t31-/m1/s1
InChIKeyVEJUGIYAIVUACO-WJOKGBTCSA-N
MW518.63 g/mol
LogP7.77
Rot. Bonds8

About (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 93064403) has the molecular formula C34H31FN2O2 and a molecular weight of 518.63 g/mol. Its IUPAC name is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID93064403
Molecular FormulaC34H31FN2O2
Molecular Weight518.63 g/mol
Exact Mass518.24
IUPAC Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C34H31FN2O2/c35-27-17-15-25(16-18-27)23-37-24-32(30-13-4-5-14-33(30)37)31(22-34(38)36-19-6-7-20-36)26-9-8-12-29(21-26)39-28-10-2-1-3-11-28/h1-5,8-18,21,24,31H,6-7,19-20,22-23H2/t31-/m1/s1
InChIKeyVEJUGIYAIVUACO-WJOKGBTCSA-N
XLogP7.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
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-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
(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
(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 99668457
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 98438529
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 98926907
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 93064403) is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is O=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1.
What is the InChIKey of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VEJUGIYAIVUACO-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H31FN2O2/c35-27-17-15-25(16-18-27)23-37-24-32(30-13-4-5-14-33(30)37)31(22-34(38)36-19-6-7-20-36)26-9-8-12-29(21-26)39-28-10-2-1-3-11-28/h1-5,8-18,21,24,31H,6-7,19-20,22-23H2/t31-/m1/s1.
What are the key properties of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 518.63 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93064403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).