1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride

C27H31ClN2O3 — CID 69456962

IUPAC1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(OCc3ccccc3)ccc21.Cl
InChIInChI=1S/C27H30N2O3.ClH/c1-27(2)22-16-21(32-18-19-10-6-4-7-11-19)14-15-23(22)29(26(27)31)25(24(30)17-28-3)20-12-8-5-9-13-20;/h4-16,24-25,28,30H,17-18H2,1-3H3;1H/t24-,25-;/m0./s1
InChIKeyLPIMEKPNVPQVRG-DKIIUIKKSA-N
MW467.01 g/mol
LogP4.63
Rot. Bonds8

About 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride

1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride (PubChem CID 69456962) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
PubChem CID69456962
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(OCc3ccccc3)ccc21.Cl
InChIInChI=1S/C27H30N2O3.ClH/c1-27(2)22-16-21(32-18-19-10-6-4-7-11-19)14-15-23(22)29(26(27)31)25(24(30)17-28-3)20-12-8-5-9-13-20;/h4-16,24-25,28,30H,17-18H2,1-3H3;1H/t24-,25-;/m0./s1
InChIKeyLPIMEKPNVPQVRG-DKIIUIKKSA-N
XLogP4.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 58837470
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 69459286
1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride
CID 69457716
(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69456550
1-[(1S,2S)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;hydrochloride
CID 69159118
1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one
CID 58837389
1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
CID 58837425
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
1-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;1-[(1S,2R)-1-(3,5-difluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;7-fluoro-1-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-3,3-dimethylindol-2-one
CID 157407018
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride?
The IUPAC name of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride (CID 69456962) is 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride?
The canonical SMILES for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride is CNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cc(OCc3ccccc3)ccc21.Cl.
What is the InChIKey of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride?
The InChIKey is LPIMEKPNVPQVRG-DKIIUIKKSA-N. The full InChI is InChI=1S/C27H30N2O3.ClH/c1-27(2)22-16-21(32-18-19-10-6-4-7-11-19)14-15-23(22)29(26(27)31)25(24(30)17-28-3)20-12-8-5-9-13-20;/h4-16,24-25,28,30H,17-18H2,1-3H3;1H/t24-,25-;/m0./s1.
What are the key properties of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride?
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride is sourced from PubChem (CID 69456962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).