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

C20H13BrCl2N2O3 — CID 11583837

IUPAC6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESO=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCBr)C(=O)NC3=O
InChIInChI=1S/C20H13BrCl2N2O3/c21-6-3-7-25-13-8-11(10-4-1-2-5-12(10)22)15-17(20(28)24-19(15)27)16(13)18(23)14(25)9-26/h1-2,4-5,8-9H,3,6-7H2,(H,24,27,28)
InChIKeyROBSDBNTNWBRPR-UHFFFAOYSA-N
MW480.15 g/mol
LogP5.10
Rot. Bonds5

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

6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11583837) has the molecular formula C20H13BrCl2N2O3 and a molecular weight of 480.15 g/mol. Its IUPAC name is 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11583837
Molecular FormulaC20H13BrCl2N2O3
Molecular Weight480.15 g/mol
Exact Mass477.95
IUPAC Name6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESO=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCBr)C(=O)NC3=O
InChIInChI=1S/C20H13BrCl2N2O3/c21-6-3-7-25-13-8-11(10-4-1-2-5-12(10)22)15-17(20(28)24-19(15)27)16(13)18(23)14(25)9-26/h1-2,4-5,8-9H,3,6-7H2,(H,24,27,28)
InChIKeyROBSDBNTNWBRPR-UHFFFAOYSA-N
XLogP5.10
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (CID 11583837) is 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is O=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCBr)C(=O)NC3=O.
What is the InChIKey of 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is ROBSDBNTNWBRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N2O3/c21-6-3-7-25-13-8-11(10-4-1-2-5-12(10)22)15-17(20(28)24-19(15)27)16(13)18(23)14(25)9-26/h1-2,4-5,8-9H,3,6-7H2,(H,24,27,28).
What are the key properties of 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 480.15 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropyl)-8-chloro-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11583837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).