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

C21H21ClN2O4 — CID 11589416

IUPAC4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCCn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C21H21ClN2O4/c1-28-8-4-7-24-12(11-25)9-15-17(24)10-14(13-5-2-3-6-16(13)22)18-19(15)21(27)23-20(18)26/h2-3,5-6,9,11,14,18-19H,4,7-8,10H2,1H3,(H,23,26,27)
InChIKeyFPWGVZJMRBUCHL-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.69
Rot. Bonds6

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

4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11589416) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11589416
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCCn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21
InChIInChI=1S/C21H21ClN2O4/c1-28-8-4-7-24-12(11-25)9-15-17(24)10-14(13-5-2-3-6-16(13)22)18-19(15)21(27)23-20(18)26/h2-3,5-6,9,11,14,18-19H,4,7-8,10H2,1H3,(H,23,26,27)
InChIKeyFPWGVZJMRBUCHL-UHFFFAOYSA-N
XLogP2.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.69
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 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde (CID 11589416) is 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde is COCCCn1c(C=O)cc2c1CC(c1ccccc1Cl)C1C(=O)NC(=O)C21.
What is the InChIKey of 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is FPWGVZJMRBUCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-28-8-4-7-24-12(11-25)9-15-17(24)10-14(13-5-2-3-6-16(13)22)18-19(15)21(27)23-20(18)26/h2-3,5-6,9,11,14,18-19H,4,7-8,10H2,1H3,(H,23,26,27).
What are the key properties of 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde?
4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 400.86 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxo-3a,4,5,8b-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11589416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).