N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide

C21H20BrN3O3 — CID 108889946

IUPACN-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide
SMILESCC1Cc2ccccc2N1C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C21H20BrN3O3/c1-13-11-14-5-2-3-6-18(14)25(13)21(28)23-9-4-10-24-19(26)16-8-7-15(22)12-17(16)20(24)27/h2-3,5-8,12-13H,4,9-11H2,1H3,(H,23,28)
InChIKeyYUMNECADNYLNGP-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.60
Rot. Bonds4

About N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide

N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide (PubChem CID 108889946) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide
PubChem CID108889946
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide
SMILESCC1Cc2ccccc2N1C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C21H20BrN3O3/c1-13-11-14-5-2-3-6-18(14)25(13)21(28)23-9-4-10-24-19(26)16-8-7-15(22)12-17(16)20(24)27/h2-3,5-8,12-13H,4,9-11H2,1H3,(H,23,28)
InChIKeyYUMNECADNYLNGP-UHFFFAOYSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108873784
N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 60605582
2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 17403440
2-methyl-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-2,3-dihydroindole-1-carboxamide
CID 108872669
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 112974041
2-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylethyl]isoindole-1,3-dione
CID 2093701
2-methyl-N-[3-(4-methylphenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxamide
CID 108874681
N-[3-(2-chlorophenoxy)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108883584
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide (CID 108889946) is N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide is CC1Cc2ccccc2N1C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide?
The InChIKey is YUMNECADNYLNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-13-11-14-5-2-3-6-18(14)25(13)21(28)23-9-4-10-24-19(26)16-8-7-15(22)12-17(16)20(24)27/h2-3,5-8,12-13H,4,9-11H2,1H3,(H,23,28).
What are the key properties of N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide?
N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-2-methyl-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 108889946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).