2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione

C33H28N2O4 — CID 58009166

IUPAC2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione
SMILESCn1cc([C@H](O)c2ccccc2[C@H](CN2C(=O)c3ccccc3C2=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H28N2O4/c1-34-19-28(23-13-9-10-18-29(23)34)31(36)25-15-6-5-14-24(25)30(39-21-22-11-3-2-4-12-22)20-35-32(37)26-16-7-8-17-27(26)33(35)38/h2-19,30-31,36H,20-21H2,1H3/t30-,31+/m0/s1
InChIKeyTUPIBXUIVKSWAJ-IOWSJCHKSA-N
MW516.60 g/mol
LogP5.81
Rot. Bonds8

About 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione

2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione (PubChem CID 58009166) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione
PubChem CID58009166
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione
SMILESCn1cc([C@H](O)c2ccccc2[C@H](CN2C(=O)c3ccccc3C2=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H28N2O4/c1-34-19-28(23-13-9-10-18-29(23)34)31(36)25-15-6-5-14-24(25)30(39-21-22-11-3-2-4-12-22)20-35-32(37)26-16-7-8-17-27(26)33(35)38/h2-19,30-31,36H,20-21H2,1H3/t30-,31+/m0/s1
InChIKeyTUPIBXUIVKSWAJ-IOWSJCHKSA-N
XLogP5.81
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione (CID 58009166) is 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione is Cn1cc([C@H](O)c2ccccc2[C@H](CN2C(=O)c3ccccc3C2=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione?
The InChIKey is TUPIBXUIVKSWAJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-34-19-28(23-13-9-10-18-29(23)34)31(36)25-15-6-5-14-24(25)30(39-21-22-11-3-2-4-12-22)20-35-32(37)26-16-7-8-17-27(26)33(35)38/h2-19,30-31,36H,20-21H2,1H3/t30-,31+/m0/s1.
What are the key properties of 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione?
2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione has a molecular weight of 516.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[(R)-hydroxy-(1-methylindol-3-yl)methyl]phenyl]-2-phenylmethoxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 58009166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).