3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H45N3O5 — CID 134579796

IUPAC3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H45N3O5/c52-37-15-20-40-34(26-37)13-18-39(30-7-3-1-4-8-30)46(40)31-10-16-38(17-11-31)56-24-6-2-5-9-35-28-49-43-21-14-33(27-42(35)43)32-12-19-41-36(25-32)29-51(48(41)55)44-22-23-45(53)50-47(44)54/h1,3-4,7-8,10-12,14-17,19-21,25-28,39,44,46,49,52H,2,5-6,9,13,18,22-24,29H2,(H,50,53,54)/t39-,44?,46+/m1/s1
InChIKeyXQHADOAQRHDTDY-FRKWRHFDSA-N
MW743.90 g/mol
LogP8.96
Rot. Bonds11

About 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579796) has the molecular formula C48H45N3O5 and a molecular weight of 743.90 g/mol. Its IUPAC name is 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579796
Molecular FormulaC48H45N3O5
Molecular Weight743.90 g/mol
Exact Mass743.34
IUPAC Name3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H45N3O5/c52-37-15-20-40-34(26-37)13-18-39(30-7-3-1-4-8-30)46(40)31-10-16-38(17-11-31)56-24-6-2-5-9-35-28-49-43-21-14-33(27-42(35)43)32-12-19-41-36(25-32)29-51(48(41)55)44-22-23-45(53)50-47(44)54/h1,3-4,7-8,10-12,14-17,19-21,25-28,39,44,46,49,52H,2,5-6,9,13,18,22-24,29H2,(H,50,53,54)/t39-,44?,46+/m1/s1
InChIKeyXQHADOAQRHDTDY-FRKWRHFDSA-N
XLogP8.96
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579796) is 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XQHADOAQRHDTDY-FRKWRHFDSA-N. The full InChI is InChI=1S/C48H45N3O5/c52-37-15-20-40-34(26-37)13-18-39(30-7-3-1-4-8-30)46(40)31-10-16-38(17-11-31)56-24-6-2-5-9-35-28-49-43-21-14-33(27-42(35)43)32-12-19-41-36(25-32)29-51(48(41)55)44-22-23-45(53)50-47(44)54/h1,3-4,7-8,10-12,14-17,19-21,25-28,39,44,46,49,52H,2,5-6,9,13,18,22-24,29H2,(H,50,53,54)/t39-,44?,46+/m1/s1.
What are the key properties of 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 743.90 g/mol, XLogP of 8.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134579796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).