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

C20H14Cl2N2O4 — CID 11553478

IUPAC8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESO=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCO)C(=O)NC3=O
InChIInChI=1S/C20H14Cl2N2O4/c21-12-5-2-1-4-10(12)11-8-13-16(17-15(11)19(27)23-20(17)28)18(22)14(9-26)24(13)6-3-7-25/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,27,28)
InChIKeyYVUMCQRMQBVLSK-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.69
Rot. Bonds5

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

8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11553478) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11553478
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESO=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCO)C(=O)NC3=O
InChIInChI=1S/C20H14Cl2N2O4/c21-12-5-2-1-4-10(12)11-8-13-16(17-15(11)19(27)23-20(17)28)18(22)14(9-26)24(13)6-3-7-25/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,27,28)
InChIKeyYVUMCQRMQBVLSK-UHFFFAOYSA-N
XLogP3.69
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (CID 11553478) is 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is O=Cc1c(Cl)c2c3c(c(-c4ccccc4Cl)cc2n1CCCO)C(=O)NC3=O.
What is the InChIKey of 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is YVUMCQRMQBVLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4/c21-12-5-2-1-4-10(12)11-8-13-16(17-15(11)19(27)23-20(17)28)18(22)14(9-26)24(13)6-3-7-25/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,27,28).
What are the key properties of 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 417.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-chlorophenyl)-6-(3-hydroxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11553478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).