3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H16BrN3O4 — CID 168559927

IUPAC3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(=O)N1CCc2cc(NC3=CC(=O)N(CCO)C3=O)cc(Br)c21
InChIInChI=1S/C16H16BrN3O4/c1-9(22)19-3-2-10-6-11(7-12(17)15(10)19)18-13-8-14(23)20(4-5-21)16(13)24/h6-8,18,21H,2-5H2,1H3
InChIKeyVBNNDKOKNIXHCH-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.01
Rot. Bonds4

About 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559927) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559927
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(=O)N1CCc2cc(NC3=CC(=O)N(CCO)C3=O)cc(Br)c21
InChIInChI=1S/C16H16BrN3O4/c1-9(22)19-3-2-10-6-11(7-12(17)15(10)19)18-13-8-14(23)20(4-5-21)16(13)24/h6-8,18,21H,2-5H2,1H3
InChIKeyVBNNDKOKNIXHCH-UHFFFAOYSA-N
XLogP1.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.01
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

2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]pyrrole-2,5-dione
CID 168559702
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 168560651
3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557525
3-[2-(2,3-dihydroindole-1-carbonyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560311
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559927) is 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CC(=O)N1CCc2cc(NC3=CC(=O)N(CCO)C3=O)cc(Br)c21.
What is the InChIKey of 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is VBNNDKOKNIXHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-9(22)19-3-2-10-6-11(7-12(17)15(10)19)18-13-8-14(23)20(4-5-21)16(13)24/h6-8,18,21H,2-5H2,1H3.
What are the key properties of 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 394.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).