[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate

C23H16N2O5 — CID 645631

IUPAC[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccco1
InChIInChI=1S/C23H16N2O5/c26-21-16-4-1-2-5-17(16)22(27)25(21)10-9-14-13-24-19-8-7-15(12-18(14)19)30-23(28)20-6-3-11-29-20/h1-8,11-13,24H,9-10H2
InChIKeyHLCMRJMODJWPSE-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.82
Rot. Bonds5

About [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate

[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate (PubChem CID 645631) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
PubChem CID645631
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccco1
InChIInChI=1S/C23H16N2O5/c26-21-16-4-1-2-5-17(16)22(27)25(21)10-9-14-13-24-19-8-7-15(12-18(14)19)30-23(28)20-6-3-11-29-20/h1-8,11-13,24H,9-10H2
InChIKeyHLCMRJMODJWPSE-UHFFFAOYSA-N
XLogP3.82
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
CID 57206075
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 51552220
2-[2-(5-cyclohexyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 10499546
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
CID 3989332
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2H-pyrrol-5-one
CID 51552216
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2H-pyrrol-5-one
CID 51552218
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate?
The IUPAC name of [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate (CID 645631) is [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate?
The canonical SMILES for [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate is O=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccco1.
What is the InChIKey of [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate?
The InChIKey is HLCMRJMODJWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-21-16-4-1-2-5-17(16)22(27)25(21)10-9-14-13-24-19-8-7-15(12-18(14)19)30-23(28)20-6-3-11-29-20/h1-8,11-13,24H,9-10H2.
What are the key properties of [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate?
[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 645631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).