3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one

C18H19BrN2O — CID 24827966

IUPAC3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
SMILESCCCN1C(=O)C(Cc2ccccc2N)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrN2O/c1-2-9-21-17-8-7-13(19)11-14(17)15(18(21)22)10-12-5-3-4-6-16(12)20/h3-8,11,15H,2,9-10,20H2,1H3
InChIKeyMFQGGVYUINEBPA-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.11
Rot. Bonds4

About 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one

3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one (PubChem CID 24827966) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
PubChem CID24827966
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
SMILESCCCN1C(=O)C(Cc2ccccc2N)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrN2O/c1-2-9-21-17-8-7-13(19)11-14(17)15(18(21)22)10-12-5-3-4-6-16(12)20/h3-8,11,15H,2,9-10,20H2,1H3
InChIKeyMFQGGVYUINEBPA-UHFFFAOYSA-N
XLogP4.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.11
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

(3R)-5-bromo-1-ethyl-3-[(2-fluorophenyl)methyl]-3H-indol-2-one
CID 26367927
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
2-[[(3S)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 98215350
2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 40966610
(3R)-5-bromo-3-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
CID 26367906
ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
CID 102470613
(3R)-5-bromo-1-ethyl-3-[(4-methylsulfanylphenyl)methyl]-3H-indol-2-one
CID 26367872
5-bromo-1-ethyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912718
(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160001
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
3-(5-bromo-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
CID 58872536
2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
CID 92716945

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one (CID 24827966) is 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one is CCCN1C(=O)C(Cc2ccccc2N)c2cc(Br)ccc21.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one?
The InChIKey is MFQGGVYUINEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-2-9-21-17-8-7-13(19)11-14(17)15(18(21)22)10-12-5-3-4-6-16(12)20/h3-8,11,15H,2,9-10,20H2,1H3.
What are the key properties of 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one?
3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one has a molecular weight of 359.27 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one is sourced from PubChem (CID 24827966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).