(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one

C16H21BrN2O2 — CID 162652525

IUPAC(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one
SMILESCNCC[C@]1(O)C(=O)N(CC=C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O2/c1-11(2)6-9-19-14-10-12(17)4-5-13(14)16(21,15(19)20)7-8-18-3/h4-6,10,18,21H,7-9H2,1-3H3/t16-/m1/s1
InChIKeyLEQBIBCLKYBFQN-MRXNPFEDSA-N
MW353.26 g/mol
LogP2.56
Rot. Bonds5

About (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one

(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one (PubChem CID 162652525) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one.

Molecular Properties

Compound Name(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one
PubChem CID162652525
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one
SMILESCNCC[C@]1(O)C(=O)N(CC=C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O2/c1-11(2)6-9-19-14-10-12(17)4-5-13(14)16(21,15(19)20)7-8-18-3/h4-6,10,18,21H,7-9H2,1-3H3/t16-/m1/s1
InChIKeyLEQBIBCLKYBFQN-MRXNPFEDSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one?
The IUPAC name of (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one (CID 162652525) is (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one.
What is the SMILES notation for (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one?
The canonical SMILES for (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one is CNCC[C@]1(O)C(=O)N(CC=C(C)C)c2cc(Br)ccc21.
What is the InChIKey of (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one?
The InChIKey is LEQBIBCLKYBFQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11(2)6-9-19-14-10-12(17)4-5-13(14)16(21,15(19)20)7-8-18-3/h4-6,10,18,21H,7-9H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one?
(3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one has a molecular weight of 353.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-hydroxy-3-[2-(methylamino)ethyl]-1-(3-methylbut-2-enyl)indol-2-one is sourced from PubChem (CID 162652525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).