4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione

C22H25ClN2O4 — CID 11575278

IUPAC4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione
SMILESCCOCCOCCn1ccc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C22H25ClN2O4/c1-2-28-11-12-29-10-9-25-8-7-15-18(25)13-16(14-5-3-4-6-17(14)23)20-19(15)21(26)24-22(20)27/h3-8,16,19-20H,2,9-13H2,1H3,(H,24,26,27)
InChIKeyVQXGNULFHMVQCZ-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.89
Rot. Bonds8

About 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione

4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione (PubChem CID 11575278) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione
PubChem CID11575278
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione
SMILESCCOCCOCCn1ccc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C22H25ClN2O4/c1-2-28-11-12-29-10-9-25-8-7-15-18(25)13-16(14-5-3-4-6-17(14)23)20-19(15)21(26)24-22(20)27/h3-8,16,19-20H,2,9-13H2,1H3,(H,24,26,27)
InChIKeyVQXGNULFHMVQCZ-UHFFFAOYSA-N
XLogP2.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione?
The IUPAC name of 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione (CID 11575278) is 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione?
The canonical SMILES for 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione is CCOCCOCCn1ccc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21.
What is the InChIKey of 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione?
The InChIKey is VQXGNULFHMVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-2-28-11-12-29-10-9-25-8-7-15-18(25)13-16(14-5-3-4-6-17(14)23)20-19(15)21(26)24-22(20)27/h3-8,16,19-20H,2,9-13H2,1H3,(H,24,26,27).
What are the key properties of 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione?
4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione has a molecular weight of 416.91 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-[2-(2-ethoxyethoxy)ethyl]-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-1,3-dione is sourced from PubChem (CID 11575278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).