tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate

C19H23N3O5 — CID 168560651

IUPACtert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(NC3=CC(=O)N(CCO)C3=O)c21
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(26)22-8-7-12-5-4-6-13(16(12)22)20-14-11-15(24)21(9-10-23)17(14)25/h4-6,11,20,23H,7-10H2,1-3H3
InChIKeyVPXPUGXRSVANGS-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 168560651) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
PubChem CID168560651
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(NC3=CC(=O)N(CCO)C3=O)c21
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(26)22-8-7-12-5-4-6-13(16(12)22)20-14-11-15(24)21(9-10-23)17(14)25/h4-6,11,20,23H,7-10H2,1-3H3
InChIKeyVPXPUGXRSVANGS-UHFFFAOYSA-N
XLogP1.64
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 168560738
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
CID 168559379
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-2,3-dihydroindole-1-carboxylate
CID 169370615
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate (CID 168560651) is tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(NC3=CC(=O)N(CCO)C3=O)c21.
What is the InChIKey of tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is VPXPUGXRSVANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,3)27-18(26)22-8-7-12-5-4-6-13(16(12)22)20-14-11-15(24)21(9-10-23)17(14)25/h4-6,11,20,23H,7-10H2,1-3H3.
What are the key properties of tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168560651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).