5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride

C20H24BrClN2O2 — CID 68903999

IUPAC5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(Br)ccc21.Cl
InChIInChI=1S/C20H23BrN2O2.ClH/c1-20(2)15-11-14(21)9-10-16(15)23(19(20)25)18(17(24)12-22-3)13-7-5-4-6-8-13;/h4-11,17-18,22,24H,12H2,1-3H3;1H/t17-,18+;/m1./s1
InChIKeyKCDMSNDPNFOGRT-URBRKQAFSA-N
MW439.78 g/mol
LogP3.82
Rot. Bonds5

About 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride

5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride (PubChem CID 68903999) has the molecular formula C20H24BrClN2O2 and a molecular weight of 439.78 g/mol. Its IUPAC name is 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
PubChem CID68903999
Molecular FormulaC20H24BrClN2O2
Molecular Weight439.78 g/mol
Exact Mass438.07
IUPAC Name5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(Br)ccc21.Cl
InChIInChI=1S/C20H23BrN2O2.ClH/c1-20(2)15-11-14(21)9-10-16(15)23(19(20)25)18(17(24)12-22-3)13-7-5-4-6-8-13;/h4-11,17-18,22,24H,12H2,1-3H3;1H/t17-,18+;/m1./s1
InChIKeyKCDMSNDPNFOGRT-URBRKQAFSA-N
XLogP3.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride?
The IUPAC name of 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride (CID 68903999) is 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride is CNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(Br)ccc21.Cl.
What is the InChIKey of 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride?
The InChIKey is KCDMSNDPNFOGRT-URBRKQAFSA-N. The full InChI is InChI=1S/C20H23BrN2O2.ClH/c1-20(2)15-11-14(21)9-10-16(15)23(19(20)25)18(17(24)12-22-3)13-7-5-4-6-8-13;/h4-11,17-18,22,24H,12H2,1-3H3;1H/t17-,18+;/m1./s1.
What are the key properties of 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride?
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride has a molecular weight of 439.78 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride is sourced from PubChem (CID 68903999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).