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

C37H38N2O4 — CID 98443771

IUPAC(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C37H38N2O4/c1-41-30-17-14-27(15-18-30)24-39-25-33(31-12-6-7-13-34(31)39)32(23-37(40)38-20-8-9-21-38)29-16-19-35(36(22-29)42-2)43-26-28-10-4-3-5-11-28/h3-7,10-19,22,25,32H,8-9,20-21,23-24,26H2,1-2H3/t32-/m1/s1
InChIKeySKBIVGRGPYYMFX-JGCGQSQUSA-N
MW574.72 g/mol
LogP7.43
Rot. Bonds11

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

(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 98443771) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID98443771
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C37H38N2O4/c1-41-30-17-14-27(15-18-30)24-39-25-33(31-12-6-7-13-34(31)39)32(23-37(40)38-20-8-9-21-38)29-16-19-35(36(22-29)42-2)43-26-28-10-4-3-5-11-28/h3-7,10-19,22,25,32H,8-9,20-21,23-24,26H2,1-2H3/t32-/m1/s1
InChIKeySKBIVGRGPYYMFX-JGCGQSQUSA-N
XLogP7.43
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 98443771) is (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SKBIVGRGPYYMFX-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-41-30-17-14-27(15-18-30)24-39-25-33(31-12-6-7-13-34(31)39)32(23-37(40)38-20-8-9-21-38)29-16-19-35(36(22-29)42-2)43-26-28-10-4-3-5-11-28/h3-7,10-19,22,25,32H,8-9,20-21,23-24,26H2,1-2H3/t32-/m1/s1.
What are the key properties of (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
(3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 574.72 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 98443771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).