ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate

C24H22N2O6 — CID 666817

IUPACethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3
InChIInChI=1S/C24H22N2O6/c1-2-30-24(29)21-14(17-12-19-20(13-18(17)25-21)32-11-10-31-19)8-5-9-26-22(27)15-6-3-4-7-16(15)23(26)28/h3-4,6-7,12-13,25H,2,5,8-11H2,1H3
InChIKeyBZAUEBVFUBJJCI-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.34
Rot. Bonds6

About ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate

ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate (PubChem CID 666817) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
PubChem CID666817
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3
InChIInChI=1S/C24H22N2O6/c1-2-30-24(29)21-14(17-12-19-20(13-18(17)25-21)32-11-10-31-19)8-5-9-26-22(27)15-6-3-4-7-16(15)23(26)28/h3-4,6-7,12-13,25H,2,5,8-11H2,1H3
InChIKeyBZAUEBVFUBJJCI-UHFFFAOYSA-N
XLogP3.34
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The IUPAC name of ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate (CID 666817) is ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate.
What is the SMILES notation for ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The canonical SMILES for ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate is CCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3.
What is the InChIKey of ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The InChIKey is BZAUEBVFUBJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-2-30-24(29)21-14(17-12-19-20(13-18(17)25-21)32-11-10-31-19)8-5-9-26-22(27)15-6-3-4-7-16(15)23(26)28/h3-4,6-7,12-13,25H,2,5,8-11H2,1H3.
What are the key properties of ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate is sourced from PubChem (CID 666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).