(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C36H36N2O3 — CID 98443842

IUPAC(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H36N2O3/c1-40-30-17-13-27(14-18-30)24-38-25-34(32-11-5-6-12-35(32)38)33(23-36(39)37-21-7-8-22-37)29-15-19-31(20-16-29)41-26-28-9-3-2-4-10-28/h2-6,9-20,25,33H,7-8,21-24,26H2,1H3/t33-/m1/s1
InChIKeyMVJCOZJWJWKGOC-MGBGTMOVSA-N
MW544.70 g/mol
LogP7.42
Rot. Bonds10

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

(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 98443842) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID98443842
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Name(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H36N2O3/c1-40-30-17-13-27(14-18-30)24-38-25-34(32-11-5-6-12-35(32)38)33(23-36(39)37-21-7-8-22-37)29-15-19-31(20-16-29)41-26-28-9-3-2-4-10-28/h2-6,9-20,25,33H,7-8,21-24,26H2,1H3/t33-/m1/s1
InChIKeyMVJCOZJWJWKGOC-MGBGTMOVSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 98443842) is (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MVJCOZJWJWKGOC-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-40-30-17-13-27(14-18-30)24-38-25-34(32-11-5-6-12-35(32)38)33(23-36(39)37-21-7-8-22-37)29-15-19-31(20-16-29)41-26-28-9-3-2-4-10-28/h2-6,9-20,25,33H,7-8,21-24,26H2,1H3/t33-/m1/s1.
What are the key properties of (3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-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-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 98443842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).