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

C23H21ClN2O5 — CID 11583017

IUPAC4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCOCCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C23H21ClN2O5/c1-30-9-10-31-8-4-7-26-14(13-27)11-17-19(26)12-16(15-5-2-3-6-18(15)24)20-21(17)23(29)25-22(20)28/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,25,28,29)
InChIKeyRVSGQFPEBOONJB-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.71
Rot. Bonds9

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

4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (PubChem CID 11583017) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
PubChem CID11583017
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde
SMILESCOCCOCCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C23H21ClN2O5/c1-30-9-10-31-8-4-7-26-14(13-27)11-17-19(26)12-16(15-5-2-3-6-18(15)24)20-21(17)23(29)25-22(20)28/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,25,28,29)
InChIKeyRVSGQFPEBOONJB-UHFFFAOYSA-N
XLogP3.71
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The IUPAC name of 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde (CID 11583017) is 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde.
What is the SMILES notation for 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The canonical SMILES for 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is COCCOCCCn1c(C=O)cc2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
The InChIKey is RVSGQFPEBOONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-30-9-10-31-8-4-7-26-14(13-27)11-17-19(26)12-16(15-5-2-3-6-18(15)24)20-21(17)23(29)25-22(20)28/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,25,28,29).
What are the key properties of 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde?
4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde has a molecular weight of 440.88 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-[3-(2-methoxyethoxy)propyl]-1,3-dioxopyrrolo[3,4-e]indole-7-carbaldehyde is sourced from PubChem (CID 11583017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).