ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C29H22N6O5 — CID 2318703

IUPACethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(-c2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C29H22N6O5/c1-2-40-29(39)23-24-26(33-21-13-6-5-12-20(21)32-24)35(25(23)30)17-9-7-8-16(14-17)31-22(36)15-34-27(37)18-10-3-4-11-19(18)28(34)38/h3-14H,2,15,30H2,1H3,(H,31,36)
InChIKeyKTQFFPQGGOEHRW-UHFFFAOYSA-N
MW534.53 g/mol
LogP3.57
Rot. Bonds6

About ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2318703) has the molecular formula C29H22N6O5 and a molecular weight of 534.53 g/mol. Its IUPAC name is ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2318703
Molecular FormulaC29H22N6O5
Molecular Weight534.53 g/mol
Exact Mass534.17
IUPAC Nameethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(-c2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C29H22N6O5/c1-2-40-29(39)23-24-26(33-21-13-6-5-12-20(21)32-24)35(25(23)30)17-9-7-8-16(14-17)31-22(36)15-34-27(37)18-10-3-4-11-19(18)28(34)38/h3-14H,2,15,30H2,1H3,(H,31,36)
InChIKeyKTQFFPQGGOEHRW-UHFFFAOYSA-N
XLogP3.57
TPSA149.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2318703) is ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(N)n(-c2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is KTQFFPQGGOEHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O5/c1-2-40-29(39)23-24-26(33-21-13-6-5-12-20(21)32-24)35(25(23)30)17-9-7-8-16(14-17)31-22(36)15-34-27(37)18-10-3-4-11-19(18)28(34)38/h3-14H,2,15,30H2,1H3,(H,31,36).
What are the key properties of ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 534.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2318703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).