8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde

C21H16BrClN2O4 — CID 11525783

IUPAC8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCCn1c(C=O)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C21H16BrClN2O4/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/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,24,27,28)
InChIKeyHBHYBSNGSFHJBO-UHFFFAOYSA-N
MW475.73 g/mol
LogP4.46
Rot. Bonds6

About 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde

8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11525783) has the molecular formula C21H16BrClN2O4 and a molecular weight of 475.73 g/mol. Its IUPAC name is 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11525783
Molecular FormulaC21H16BrClN2O4
Molecular Weight475.73 g/mol
Exact Mass474.00
IUPAC Name8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCCn1c(C=O)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C21H16BrClN2O4/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/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,24,27,28)
InChIKeyHBHYBSNGSFHJBO-UHFFFAOYSA-N
XLogP4.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.73
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (CID 11525783) is 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is COCCCn1c(C=O)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is HBHYBSNGSFHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O4/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/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,24,27,28).
What are the key properties of 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 475.73 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11525783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).