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

C36H36N2O4 — CID 98443772

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc([C@@H](CC(=O)N2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C36H36N2O4/c1-40-35-22-29(16-17-34(35)42-26-28-12-6-3-7-13-28)31(23-36(39)37-18-20-41-21-19-37)32-25-38(24-27-10-4-2-5-11-27)33-15-9-8-14-30(32)33/h2-17,22,25,31H,18-21,23-24,26H2,1H3/t31-/m1/s1
InChIKeyPCGIKNPWLLPXIO-WJOKGBTCSA-N
MW560.69 g/mol
LogP6.66
Rot. Bonds10

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

(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one (PubChem CID 98443772) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
PubChem CID98443772
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc([C@@H](CC(=O)N2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C36H36N2O4/c1-40-35-22-29(16-17-34(35)42-26-28-12-6-3-7-13-28)31(23-36(39)37-18-20-41-21-19-37)32-25-38(24-27-10-4-2-5-11-27)33-15-9-8-14-30(32)33/h2-17,22,25,31H,18-21,23-24,26H2,1H3/t31-/m1/s1
InChIKeyPCGIKNPWLLPXIO-WJOKGBTCSA-N
XLogP6.66
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 83275448
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(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
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
CID 98443780
(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 98443791
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 98250727
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 83275450
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one (CID 98443772) is (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one is COc1cc([C@@H](CC(=O)N2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is PCGIKNPWLLPXIO-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-40-35-22-29(16-17-34(35)42-26-28-12-6-3-7-13-28)31(23-36(39)37-18-20-41-21-19-37)32-25-38(24-27-10-4-2-5-11-27)33-15-9-8-14-30(32)33/h2-17,22,25,31H,18-21,23-24,26H2,1H3/t31-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 560.69 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 98443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).