8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione

C21H18BrClN2O4 — CID 11691465

IUPAC8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione
SMILESCOCCCn1c(CO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C21H18BrClN2O4/c1-29-8-4-7-25-14-9-12(11-5-2-3-6-13(11)23)16-18(21(28)24-20(16)27)17(14)19(22)15(25)10-26/h2-3,5-6,9,26H,4,7-8,10H2,1H3,(H,24,27,28)
InChIKeyCUJKSGQYMQSOIE-UHFFFAOYSA-N
MW477.74 g/mol
LogP4.14
Rot. Bonds6

About 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione

8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione (PubChem CID 11691465) has the molecular formula C21H18BrClN2O4 and a molecular weight of 477.74 g/mol. Its IUPAC name is 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione.

Molecular Properties

Compound Name8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione
PubChem CID11691465
Molecular FormulaC21H18BrClN2O4
Molecular Weight477.74 g/mol
Exact Mass476.01
IUPAC Name8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione
SMILESCOCCCn1c(CO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C21H18BrClN2O4/c1-29-8-4-7-25-14-9-12(11-5-2-3-6-13(11)23)16-18(21(28)24-20(16)27)17(14)19(22)15(25)10-26/h2-3,5-6,9,26H,4,7-8,10H2,1H3,(H,24,27,28)
InChIKeyCUJKSGQYMQSOIE-UHFFFAOYSA-N
XLogP4.14
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.74
LogP ≤ 54.14
H-Bond Donors ≤ 52
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 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione?
The IUPAC name of 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione (CID 11691465) is 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione.
What is the SMILES notation for 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione?
The canonical SMILES for 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione is COCCCn1c(CO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione?
The InChIKey is CUJKSGQYMQSOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O4/c1-29-8-4-7-25-14-9-12(11-5-2-3-6-13(11)23)16-18(21(28)24-20(16)27)17(14)19(22)15(25)10-26/h2-3,5-6,9,26H,4,7-8,10H2,1H3,(H,24,27,28).
What are the key properties of 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione?
8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione has a molecular weight of 477.74 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-chlorophenyl)-7-(hydroxymethyl)-6-(3-methoxypropyl)pyrrolo[3,4-e]indole-1,3-dione is sourced from PubChem (CID 11691465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).