1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one

C30H34N2O3 — CID 58837470

IUPAC1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C30H34N2O3/c1-31-20-27(33)28(23-13-7-3-8-14-23)32-26-16-15-24(35-21-22-11-5-2-6-12-22)19-25(26)30(29(32)34)17-9-4-10-18-30/h2-3,5-8,11-16,19,27-28,31,33H,4,9-10,17-18,20-21H2,1H3/t27-,28+/m1/s1
InChIKeyJMXAYTMLPMFLEE-IZLXSDGUSA-N
MW470.61 g/mol
LogP5.14
Rot. Bonds8

About 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one

1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 58837470) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID58837470
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C30H34N2O3/c1-31-20-27(33)28(23-13-7-3-8-14-23)32-26-16-15-24(35-21-22-11-5-2-6-12-22)19-25(26)30(29(32)34)17-9-4-10-18-30/h2-3,5-8,11-16,19,27-28,31,33H,4,9-10,17-18,20-21H2,1H3/t27-,28+/m1/s1
InChIKeyJMXAYTMLPMFLEE-IZLXSDGUSA-N
XLogP5.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one with MolForge

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Related Compounds

1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
CID 69456962
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
1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one
CID 58837389
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
6'-fluoro-1'-[(1S,2R)-2-hydroxy-1-phenyl-3-(propylamino)propyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 69459311
(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69456550
1-methyl-5-phenylmethoxy-2H-indol-3-one
CID 155591084
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
1-(methylamino)-3-(6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155535049
1-amino-N-[(4-phenylmethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119283171

Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one (CID 58837470) is 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one is CNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is JMXAYTMLPMFLEE-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-31-20-27(33)28(23-13-7-3-8-14-23)32-26-16-15-24(35-21-22-11-5-2-6-12-22)19-25(26)30(29(32)34)17-9-4-10-18-30/h2-3,5-8,11-16,19,27-28,31,33H,4,9-10,17-18,20-21H2,1H3/t27-,28+/m1/s1.
What are the key properties of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one?
1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 470.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 58837470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).