5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C48H45N3O4 — CID 157061573

About 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 157061573) has the molecular formula C48H45N3O4 and a molecular weight of 727.90 g/mol. Its IUPAC name is 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 157061573
• Molecular Formula: C48H45N3O4
• Molecular Weight: 727.90 g/mol
• Exact Mass: 727.34
• IUPAC Name: 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• SMILES: C=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H45N3O4/c1-30-10-23-45(47(53)49-30)51-29-37-26-33(13-20-43(37)48(51)54)34-15-22-44-36(25-34)27-38(50-44)9-5-6-24-55-40-17-11-32(12-18-40)46-41(31-7-3-2-4-8-31)19-14-35-28-39(52)16-21-42(35)46/h2-4,7-8,11-13,15-18,20-22,25-28,41,45-46,50,52H,1,5-6,9-10,14,19,23-24,29H2,(H,49,53)/t41-,45+,46+/m1/s1
• InChIKey: VLWHTIRJMJMGHD-BTOBHVHUSA-N
• XLogP: 9.55
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.90
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 157061573) is 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is VLWHTIRJMJMGHD-BTOBHVHUSA-N. The full InChI is InChI=1S/C48H45N3O4/c1-30-10-23-45(47(53)49-30)51-29-37-26-33(13-20-43(37)48(51)54)34-15-22-44-36(25-34)27-38(50-44)9-5-6-24-55-40-17-11-32(12-18-40)46-41(31-7-3-2-4-8-31)19-14-35-28-39(52)16-21-42(35)46/h2-4,7-8,11-13,15-18,20-22,25-28,41,45-46,50,52H,1,5-6,9-10,14,19,23-24,29H2,(H,49,53)/t41-,45+,46+/m1/s1.

What are the key properties of 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 727.90 g/mol, XLogP of 9.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1H-indol-5-yl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).