(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one

C16H15BrN2O — CID 57379288

IUPAC(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
SMILESC[C@]1(N)C(=O)N(Cc2ccccc2)c2cccc(Br)c21
InChIInChI=1S/C16H15BrN2O/c1-16(18)14-12(17)8-5-9-13(14)19(15(16)20)10-11-6-3-2-4-7-11/h2-9H,10,18H2,1H3/t16-/m1/s1
InChIKeyJWEMKCZNHOGJBK-MRXNPFEDSA-N
MW331.21 g/mol
LogP3.17
Rot. Bonds2

About (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one

(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one (PubChem CID 57379288) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
PubChem CID57379288
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
SMILESC[C@]1(N)C(=O)N(Cc2ccccc2)c2cccc(Br)c21
InChIInChI=1S/C16H15BrN2O/c1-16(18)14-12(17)8-5-9-13(14)19(15(16)20)10-11-6-3-2-4-7-11/h2-9H,10,18H2,1H3/t16-/m1/s1
InChIKeyJWEMKCZNHOGJBK-MRXNPFEDSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one?
The IUPAC name of (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one (CID 57379288) is (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one.
What is the SMILES notation for (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one?
The canonical SMILES for (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one is C[C@]1(N)C(=O)N(Cc2ccccc2)c2cccc(Br)c21.
What is the InChIKey of (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one?
The InChIKey is JWEMKCZNHOGJBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-16(18)14-12(17)8-5-9-13(14)19(15(16)20)10-11-6-3-2-4-7-11/h2-9H,10,18H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one?
(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one has a molecular weight of 331.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one is sourced from PubChem (CID 57379288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).