tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate

C25H22ClN3O4 — CID 22053397

IUPACtert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(N1C(=O)c3ccccc3C1=O)c1ncccc21
InChIInChI=1S/C25H22ClN3O4/c1-25(2,3)33-24(32)28-13-14(12-26)20-17-9-6-10-27-21(17)19(11-18(20)28)29-22(30)15-7-4-5-8-16(15)23(29)31/h4-11,14H,12-13H2,1-3H3
InChIKeyJCGXSPCQTRGKTN-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate

tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate (PubChem CID 22053397) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
PubChem CID22053397
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Nametert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(N1C(=O)c3ccccc3C1=O)c1ncccc21
InChIInChI=1S/C25H22ClN3O4/c1-25(2,3)33-24(32)28-13-14(12-26)20-17-9-6-10-27-21(17)19(11-18(20)28)29-22(30)15-7-4-5-8-16(15)23(29)31/h4-11,14H,12-13H2,1-3H3
InChIKeyJCGXSPCQTRGKTN-UHFFFAOYSA-N
XLogP5.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate?
The IUPAC name of tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate (CID 22053397) is tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)c2c1cc(N1C(=O)c3ccccc3C1=O)c1ncccc21.
What is the InChIKey of tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate?
The InChIKey is JCGXSPCQTRGKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-25(2,3)33-24(32)28-13-14(12-26)20-17-9-6-10-27-21(17)19(11-18(20)28)29-22(30)15-7-4-5-8-16(15)23(29)31/h4-11,14H,12-13H2,1-3H3.
What are the key properties of tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate?
tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate is sourced from PubChem (CID 22053397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).