ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C24H25N3O5 — CID 27892820

IUPACethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-3-32-24(30)15-4-6-17(7-5-15)27-22(28)13-21(23(27)29)25-11-10-16-14-26-20-9-8-18(31-2)12-19(16)20/h4-9,12,14,21,25-26H,3,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyQBFIHIMIERYUPQ-NRFANRHFSA-N
MW435.48 g/mol
LogP2.82
Rot. Bonds8

About ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 27892820) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID27892820
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-3-32-24(30)15-4-6-17(7-5-15)27-22(28)13-21(23(27)29)25-11-10-16-14-26-20-9-8-18(31-2)12-19(16)20/h4-9,12,14,21,25-26H,3,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyQBFIHIMIERYUPQ-NRFANRHFSA-N
XLogP2.82
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874251
(3R)-1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335759
3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione;oxalic acid
CID 90485752
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335769
1-(3-methoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874263
1-(5-chloro-2-methylphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874247
(3R)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 40520421
(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 40818428
(3S)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 27892840
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
N-[4-[(3S)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 124542495
ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27891590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 27892820) is ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QBFIHIMIERYUPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-32-24(30)15-4-6-17(7-5-15)27-22(28)13-21(23(27)29)25-11-10-16-14-26-20-9-8-18(31-2)12-19(16)20/h4-9,12,14,21,25-26H,3,10-11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 435.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 27892820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).