(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one

C15H12BrFN2O — CID 98081113

IUPAC(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
SMILESN[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21
InChIInChI=1S/C15H12BrFN2O/c16-10-3-6-13-12(7-10)14(18)15(20)19(13)8-9-1-4-11(17)5-2-9/h1-7,14H,8,18H2/t14-/m0/s1
InChIKeyKWKSXNSSVHVQNZ-AWEZNQCLSA-N
MW335.18 g/mol
LogP3.13
Rot. Bonds2

About (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one

(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one (PubChem CID 98081113) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
PubChem CID98081113
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
SMILESN[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21
InChIInChI=1S/C15H12BrFN2O/c16-10-3-6-13-12(7-10)14(18)15(20)19(13)8-9-1-4-11(17)5-2-9/h1-7,14H,8,18H2/t14-/m0/s1
InChIKeyKWKSXNSSVHVQNZ-AWEZNQCLSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-6-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
CID 43255296
3-amino-5-fluoro-1-[(4-fluorophenyl)methyl]-3H-indol-2-one;hydrochloride
CID 71432564
(3S)-3-amino-1-[(4-fluorophenyl)methyl]-5-methyl-3H-indol-2-one
CID 99644340
3-amino-5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]-3H-indol-2-one
CID 43255070
(3R)-3-amino-1-[(3,4-dichlorophenyl)methyl]-5-fluoro-3H-indol-2-one
CID 51441524
3-amino-1-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-3H-indol-2-one
CID 43254866
3-amino-5-chloro-1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 43254913
3-amino-6-fluoro-1-(pyridin-4-ylmethyl)-3H-indol-2-one
CID 43255112
3-amino-5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-indol-2-one
CID 43255083
2-(3-amino-5-bromo-2-oxo-3H-indol-1-yl)-N,N-dimethylacetamide
CID 43255081
3-amino-1-[(4-methoxyphenyl)methyl]-5-methyl-3H-indol-2-one
CID 43254825
2-(3-amino-5-bromo-2-oxo-3H-indol-1-yl)-N-tert-butylacetamide
CID 43255085

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one?
The IUPAC name of (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one (CID 98081113) is (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one?
The canonical SMILES for (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one is N[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21.
What is the InChIKey of (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one?
The InChIKey is KWKSXNSSVHVQNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-10-3-6-13-12(7-10)14(18)15(20)19(13)8-9-1-4-11(17)5-2-9/h1-7,14H,8,18H2/t14-/m0/s1.
What are the key properties of (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one?
(3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one has a molecular weight of 335.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 98081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).