4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione

C18H11ClF2N2O2 — CID 11516029

IUPAC4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
SMILESCn1c(C(F)F)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C18H11ClF2N2O2/c1-23-12-6-9(8-4-2-3-5-11(8)19)14-15(18(25)22-17(14)24)10(12)7-13(23)16(20)21/h2-7,16H,1H3,(H,22,24,25)
InChIKeyCMCAHOYYSKSRCL-UHFFFAOYSA-N
MW360.75 g/mol
LogP4.32
Rot. Bonds2

About 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione

4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione (PubChem CID 11516029) has the molecular formula C18H11ClF2N2O2 and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
PubChem CID11516029
Molecular FormulaC18H11ClF2N2O2
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione
SMILESCn1c(C(F)F)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C18H11ClF2N2O2/c1-23-12-6-9(8-4-2-3-5-11(8)19)14-15(18(25)22-17(14)24)10(12)7-13(23)16(20)21/h2-7,16H,1H3,(H,22,24,25)
InChIKeyCMCAHOYYSKSRCL-UHFFFAOYSA-N
XLogP4.32
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The IUPAC name of 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione (CID 11516029) is 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The canonical SMILES for 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione is Cn1c(C(F)F)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
The InChIKey is CMCAHOYYSKSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O2/c1-23-12-6-9(8-4-2-3-5-11(8)19)14-15(18(25)22-17(14)24)10(12)7-13(23)16(20)21/h2-7,16H,1H3,(H,22,24,25).
What are the key properties of 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione?
4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione has a molecular weight of 360.75 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-7-(difluoromethyl)-6-methylpyrrolo[3,4-e]indole-1,3-dione is sourced from PubChem (CID 11516029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).