ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen

C23H23ClN2O5 — CID 162182087

IUPACethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cc2c3c(c(-c4ccccc4Cl)cc2n1CCCOC)C(=O)NC3=O.[H][H]
InChIInChI=1S/C23H21ClN2O5.H2/c1-3-31-23(29)18-12-15-17(26(18)9-6-10-30-2)11-14(13-7-4-5-8-16(13)24)19-20(15)22(28)25-21(19)27;/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,27,28);1H
InChIKeyZPDXHCKNHKVIKL-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen

ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen (PubChem CID 162182087) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen
PubChem CID162182087
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Nameethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cc2c3c(c(-c4ccccc4Cl)cc2n1CCCOC)C(=O)NC3=O.[H][H]
InChIInChI=1S/C23H21ClN2O5.H2/c1-3-31-23(29)18-12-15-17(26(18)9-6-10-30-2)11-14(13-7-4-5-8-16(13)24)19-20(15)22(28)25-21(19)27;/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,27,28);1H
InChIKeyZPDXHCKNHKVIKL-UHFFFAOYSA-N
XLogP4.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen (CID 162182087) is ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen is CCOC(=O)c1cc2c3c(c(-c4ccccc4Cl)cc2n1CCCOC)C(=O)NC3=O.[H][H].
What is the InChIKey of ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen?
The InChIKey is ZPDXHCKNHKVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5.H2/c1-3-31-23(29)18-12-15-17(26(18)9-6-10-30-2)11-14(13-7-4-5-8-16(13)24)19-20(15)22(28)25-21(19)27;/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,27,28);1H.
What are the key properties of ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen?
ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen has a molecular weight of 442.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-6-(3-methoxypropyl)-1,3-dioxopyrrolo[3,4-e]indole-7-carboxylate;molecular hydrogen is sourced from PubChem (CID 162182087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).