2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione

C37H28N4O6 — CID 70680048

IUPAC2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)NC(=O)[C@@]2(CCN1C(=O)c2ccccc2C1=O)c1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H28N4O6/c1-47-21-14-15-28-30(20-21)39-36(46)37(28,17-19-41-34(44)26-11-4-5-12-27(26)35(41)45)31-23(22-8-6-7-13-29(22)38-31)16-18-40-32(42)24-9-2-3-10-25(24)33(40)43/h2-15,20,38H,16-19H2,1H3,(H,39,46)/t37-/m1/s1
InChIKeyPXQQCKZQFWNQAV-DIPNUNPCSA-N
MW624.65 g/mol
LogP4.94
Rot. Bonds8

About 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 70680048) has the molecular formula C37H28N4O6 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
PubChem CID70680048
Molecular FormulaC37H28N4O6
Molecular Weight624.65 g/mol
Exact Mass624.20
IUPAC Name2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)NC(=O)[C@@]2(CCN1C(=O)c2ccccc2C1=O)c1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H28N4O6/c1-47-21-14-15-28-30(20-21)39-36(46)37(28,17-19-41-34(44)26-11-4-5-12-27(26)35(41)45)31-23(22-8-6-7-13-29(22)38-31)16-18-40-32(42)24-9-2-3-10-25(24)33(40)43/h2-15,20,38H,16-19H2,1H3,(H,39,46)/t37-/m1/s1
InChIKeyPXQQCKZQFWNQAV-DIPNUNPCSA-N
XLogP4.94
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione (CID 70680048) is 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione is COc1ccc2c(c1)NC(=O)[C@@]2(CCN1C(=O)c2ccccc2C1=O)c1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is PXQQCKZQFWNQAV-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H28N4O6/c1-47-21-14-15-28-30(20-21)39-36(46)37(28,17-19-41-34(44)26-11-4-5-12-27(26)35(41)45)31-23(22-8-6-7-13-29(22)38-31)16-18-40-32(42)24-9-2-3-10-25(24)33(40)43/h2-15,20,38H,16-19H2,1H3,(H,39,46)/t37-/m1/s1.
What are the key properties of 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 624.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methoxy-2-oxo-1H-indol-3-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 70680048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).