4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde

C18H15ClN2O3 — CID 11624316

IUPAC4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C18H15ClN2O3/c1-21-9(8-22)6-12-14(21)7-11(10-4-2-3-5-13(10)19)15-16(12)18(24)20-17(15)23/h2-6,8,11,15-16H,7H2,1H3,(H,20,23,24)
InChIKeyOZYHLQNETLWTGP-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.19
Rot. Bonds2

About 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde

4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11624316) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11624316
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C18H15ClN2O3/c1-21-9(8-22)6-12-14(21)7-11(10-4-2-3-5-13(10)19)15-16(12)18(24)20-17(15)23/h2-6,8,11,15-16H,7H2,1H3,(H,20,23,24)
InChIKeyOZYHLQNETLWTGP-UHFFFAOYSA-N
XLogP2.19
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde (CID 11624316) is 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde is Cn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21.
What is the InChIKey of 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is OZYHLQNETLWTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-21-9(8-22)6-12-14(21)7-11(10-4-2-3-5-13(10)19)15-16(12)18(24)20-17(15)23/h2-6,8,11,15-16H,7H2,1H3,(H,20,23,24).
What are the key properties of 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 342.78 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-methyl-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11624316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).