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

C20H15ClN2O4 — CID 11494689

IUPAC4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C20H15ClN2O4/c1-27-7-6-23-11(10-24)8-14-16(23)9-13(12-4-2-3-5-15(12)21)17-18(14)20(26)22-19(17)25/h2-5,8-10H,6-7H2,1H3,(H,22,25,26)
InChIKeyLYRRIFWGENKSFY-UHFFFAOYSA-N
MW382.80 g/mol
LogP3.30
Rot. Bonds5

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

4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11494689) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11494689
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C20H15ClN2O4/c1-27-7-6-23-11(10-24)8-14-16(23)9-13(12-4-2-3-5-15(12)21)17-18(14)20(26)22-19(17)25/h2-5,8-10H,6-7H2,1H3,(H,22,25,26)
InChIKeyLYRRIFWGENKSFY-UHFFFAOYSA-N
XLogP3.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (CID 11494689) is 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is COCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is LYRRIFWGENKSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-27-7-6-23-11(10-24)8-14-16(23)9-13(12-4-2-3-5-15(12)21)17-18(14)20(26)22-19(17)25/h2-5,8-10H,6-7H2,1H3,(H,22,25,26).
What are the key properties of 4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
4-(2-chlorophenyl)-6-(2-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 382.80 g/mol, XLogP of 3.30, 5 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-methoxyethyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11494689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).