(3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine

C31H35NO3 — CID 123697708

About (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine

(3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine (PubChem CID 123697708) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine
• PubChem CID: 123697708
• Molecular Formula: C31H35NO3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.26
• IUPAC Name: (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine
• SMILES: COc1cccc(C2=C(c3ccc(OC[C@@H](C)N4CC[C@H](C)C4)cc3)c3ccc(OC)cc3C2)c1
• InChI: InChI=1S/C31H35NO3/c1-21-14-15-32(19-21)22(2)20-35-26-10-8-23(9-11-26)31-29-13-12-28(34-4)17-25(29)18-30(31)24-6-5-7-27(16-24)33-3/h5-13,16-17,21-22H,14-15,18-20H2,1-4H3/t21-,22+/m0/s1
• InChIKey: OROTUZSVKLAJEM-FCHUYYIVSA-N
• XLogP: 6.33
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine?

The IUPAC name of (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine (CID 123697708) is (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine.

What is the SMILES notation for (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine?

The canonical SMILES for (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine is COc1cccc(C2=C(c3ccc(OC[C@@H](C)N4CC[C@H](C)C4)cc3)c3ccc(OC)cc3C2)c1.

What is the InChIKey of (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine?

The InChIKey is OROTUZSVKLAJEM-FCHUYYIVSA-N. The full InChI is InChI=1S/C31H35NO3/c1-21-14-15-32(19-21)22(2)20-35-26-10-8-23(9-11-26)31-29-13-12-28(34-4)17-25(29)18-30(31)24-6-5-7-27(16-24)33-3/h5-13,16-17,21-22H,14-15,18-20H2,1-4H3/t21-,22+/m0/s1.

What are the key properties of (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine?

(3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine has a molecular weight of 469.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-1-[4-[5-methoxy-2-(3-methoxyphenyl)-3H-inden-1-yl]phenoxy]propan-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 123697708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).