(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C34H32N2O2 — CID 93052046

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C34H32N2O2/c37-34(35-20-9-10-21-35)23-31(27-14-11-17-29(22-27)38-28-15-5-2-6-16-28)32-25-36(24-26-12-3-1-4-13-26)33-19-8-7-18-30(32)33/h1-8,11-19,22,25,31H,9-10,20-21,23-24H2/t31-/m1/s1
InChIKeyDULFGOZXQPNKDP-WJOKGBTCSA-N
MW500.64 g/mol
LogP7.63
Rot. Bonds8

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

(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 93052046) has the molecular formula C34H32N2O2 and a molecular weight of 500.64 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID93052046
Molecular FormulaC34H32N2O2
Molecular Weight500.64 g/mol
Exact Mass500.25
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C34H32N2O2/c37-34(35-20-9-10-21-35)23-31(27-14-11-17-29(22-27)38-28-15-5-2-6-16-28)32-25-36(24-26-12-3-1-4-13-26)33-19-8-7-18-30(32)33/h1-8,11-19,22,25,31H,9-10,20-21,23-24H2/t31-/m1/s1
InChIKeyDULFGOZXQPNKDP-WJOKGBTCSA-N
XLogP7.63
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443792
3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42774245
(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]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
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
(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
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 93052046) is (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is O=C(C[C@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DULFGOZXQPNKDP-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H32N2O2/c37-34(35-20-9-10-21-35)23-31(27-14-11-17-29(22-27)38-28-15-5-2-6-16-28)32-25-36(24-26-12-3-1-4-13-26)33-19-8-7-18-30(32)33/h1-8,11-19,22,25,31H,9-10,20-21,23-24H2/t31-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 500.64 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93052046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).