tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate

C24H25N3O5 — CID 177280230

IUPACtert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/c1cc2c3c(cccc3c1)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H25N3O5/c1-24(2,3)32-23(31)25-11-5-6-14-12-15-7-4-8-17-20(15)16(13-14)22(30)27(17)18-9-10-19(28)26-21(18)29/h4-8,12-13,18H,9-11H2,1-3H3,(H,25,31)(H,26,28,29)/b6-5+
InChIKeyHFJXNNRJRUWCTJ-AATRIKPKSA-N
MW435.48 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate (PubChem CID 177280230) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
PubChem CID177280230
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nametert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/c1cc2c3c(cccc3c1)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H25N3O5/c1-24(2,3)32-23(31)25-11-5-6-14-12-15-7-4-8-17-20(15)16(13-14)22(30)27(17)18-9-10-19(28)26-21(18)29/h4-8,12-13,18H,9-11H2,1-3H3,(H,25,31)(H,26,28,29)/b6-5+
InChIKeyHFJXNNRJRUWCTJ-AATRIKPKSA-N
XLogP3.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]propyl]carbamate
CID 177280181
3-(4-methylsulfonyl-2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 167009203
tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
CID 171809365
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal
CID 163259384
3-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259374
tert-butyl N-[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]carbamate
CID 142367921
tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
CID 139370889
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid
CID 163259082
tert-butyl N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbutoxy]-2-methylpropyl]carbamate
CID 170605946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate (CID 177280230) is tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/c1cc2c3c(cccc3c1)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate?
The InChIKey is HFJXNNRJRUWCTJ-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-24(2,3)32-23(31)25-11-5-6-14-12-15-7-4-8-17-20(15)16(13-14)22(30)27(17)18-9-10-19(28)26-21(18)29/h4-8,12-13,18H,9-11H2,1-3H3,(H,25,31)(H,26,28,29)/b6-5+.
What are the key properties of tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate has a molecular weight of 435.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 177280230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).