1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one

C17H17BrN2O — CID 115557406

IUPAC1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(Br)c(N)c2)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-17(2)12-5-3-4-6-15(12)20(16(17)21)10-11-7-8-13(18)14(19)9-11/h3-9H,10,19H2,1-2H3
InChIKeyXFAWCWLNJNXBDG-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.86
Rot. Bonds2

About 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one

1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one (PubChem CID 115557406) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one
PubChem CID115557406
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(Br)c(N)c2)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-17(2)12-5-3-4-6-15(12)20(16(17)21)10-11-7-8-13(18)14(19)9-11/h3-9H,10,19H2,1-2H3
InChIKeyXFAWCWLNJNXBDG-UHFFFAOYSA-N
XLogP3.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one
CID 104809384
6-amino-5-bromo-1-(furan-2-ylmethyl)-3,3-dimethylindol-2-one
CID 84610246
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
CID 57379288
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
CID 132565539
1-but-3-ynyl-3,3-dimethylindol-2-one
CID 80500280
1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
CID 80500181

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one (CID 115557406) is 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2ccc(Br)c(N)c2)c2ccccc21.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one?
The InChIKey is XFAWCWLNJNXBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-17(2)12-5-3-4-6-15(12)20(16(17)21)10-11-7-8-13(18)14(19)9-11/h3-9H,10,19H2,1-2H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one?
1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one has a molecular weight of 345.24 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 115557406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).