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

C36H36N2O3 — CID 98443665

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCCC2)c2cn(Cc3ccccc3)c3ccccc23)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O3/c1-40-34-19-18-29(22-35(34)41-26-28-14-6-3-7-15-28)31(23-36(39)37-20-10-11-21-37)32-25-38(24-27-12-4-2-5-13-27)33-17-9-8-16-30(32)33/h2-9,12-19,22,25,31H,10-11,20-21,23-24,26H2,1H3/t31-/m1/s1
InChIKeyCUCVXAATBDNGTN-WJOKGBTCSA-N
MW544.70 g/mol
LogP7.42
Rot. Bonds10

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

(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 98443665) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID98443665
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCCC2)c2cn(Cc3ccccc3)c3ccccc23)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O3/c1-40-34-19-18-29(22-35(34)41-26-28-14-6-3-7-15-28)31(23-36(39)37-20-10-11-21-37)32-25-38(24-27-12-4-2-5-13-27)33-17-9-8-16-30(32)33/h2-9,12-19,22,25,31H,10-11,20-21,23-24,26H2,1H3/t31-/m1/s1
InChIKeyCUCVXAATBDNGTN-WJOKGBTCSA-N
XLogP7.42
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 83275448
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 98443772
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
CID 98443780
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 83275455
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 98250727
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 98443665) is (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc([C@@H](CC(=O)N2CCCC2)c2cn(Cc3ccccc3)c3ccccc23)cc1OCc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CUCVXAATBDNGTN-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-40-34-19-18-29(22-35(34)41-26-28-14-6-3-7-15-28)31(23-36(39)37-20-10-11-21-37)32-25-38(24-27-12-4-2-5-13-27)33-17-9-8-16-30(32)33/h2-9,12-19,22,25,31H,10-11,20-21,23-24,26H2,1H3/t31-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 544.70 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 98443665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).