(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

C29H26F4N2O — CID 93299379

IUPAC(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C29H26F4N2O/c30-23-13-7-20(8-14-23)18-35-19-26(24-5-1-2-6-27(24)35)25(17-28(36)34-15-3-4-16-34)21-9-11-22(12-10-21)29(31,32)33/h1-2,5-14,19,25H,3-4,15-18H2/t25-/m1/s1
InChIKeyQVBYHWVDGYBJIG-RUZDIDTESA-N
MW494.53 g/mol
LogP6.99
Rot. Bonds6

About (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 93299379) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID93299379
Molecular FormulaC29H26F4N2O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C29H26F4N2O/c30-23-13-7-20(8-14-23)18-35-19-26(24-5-1-2-6-27(24)35)25(17-28(36)34-15-3-4-16-34)21-9-11-22(12-10-21)29(31,32)33/h1-2,5-14,19,25H,3-4,15-18H2/t25-/m1/s1
InChIKeyQVBYHWVDGYBJIG-RUZDIDTESA-N
XLogP6.99
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 98926907
(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
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443722
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
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-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 93299379) is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1.
What is the InChIKey of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is QVBYHWVDGYBJIG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26F4N2O/c30-23-13-7-20(8-14-23)18-35-19-26(24-5-1-2-6-27(24)35)25(17-28(36)34-15-3-4-16-34)21-9-11-22(12-10-21)29(31,32)33/h1-2,5-14,19,25H,3-4,15-18H2/t25-/m1/s1.
What are the key properties of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 494.53 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 93299379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).