8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione

C21H16N2O4 — CID 11544996

IUPAC8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
SMILESCOc1ccccc1-c1cc2c(c(C#CCO)cn2C)c2c1C(=O)NC2=O
InChIInChI=1S/C21H16N2O4/c1-23-11-12(6-5-9-24)17-15(23)10-14(13-7-3-4-8-16(13)27-2)18-19(17)21(26)22-20(18)25/h3-4,7-8,10-11,24H,9H2,1-2H3,(H,22,25,26)
InChIKeyVZIFXVZYTUUDBL-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.08
Rot. Bonds2

About 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione

8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione (PubChem CID 11544996) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione.

Molecular Properties

Compound Name8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
PubChem CID11544996
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
SMILESCOc1ccccc1-c1cc2c(c(C#CCO)cn2C)c2c1C(=O)NC2=O
InChIInChI=1S/C21H16N2O4/c1-23-11-12(6-5-9-24)17-15(23)10-14(13-7-3-4-8-16(13)27-2)18-19(17)21(26)22-20(18)25/h3-4,7-8,10-11,24H,9H2,1-2H3,(H,22,25,26)
InChIKeyVZIFXVZYTUUDBL-UHFFFAOYSA-N
XLogP2.08
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The IUPAC name of 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione (CID 11544996) is 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione.
What is the SMILES notation for 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The canonical SMILES for 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione is COc1ccccc1-c1cc2c(c(C#CCO)cn2C)c2c1C(=O)NC2=O.
What is the InChIKey of 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The InChIKey is VZIFXVZYTUUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-23-11-12(6-5-9-24)17-15(23)10-14(13-7-3-4-8-16(13)27-2)18-19(17)21(26)22-20(18)25/h3-4,7-8,10-11,24H,9H2,1-2H3,(H,22,25,26).
What are the key properties of 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione has a molecular weight of 360.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxyprop-1-ynyl)-4-(2-methoxyphenyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione is sourced from PubChem (CID 11544996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).