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

C23H27ClN2O2 — CID 58837388

IUPAC5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H27ClN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20-,21+/m1/s1
InChIKeyWRDVYKZIIXEKPR-RTWAWAEBSA-N
MW398.93 g/mol
LogP4.21
Rot. Bonds5

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

5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 58837388) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID58837388
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H27ClN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20-,21+/m1/s1
InChIKeyWRDVYKZIIXEKPR-RTWAWAEBSA-N
XLogP4.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one (CID 58837388) is 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one is CNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21.
What is the InChIKey of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is WRDVYKZIIXEKPR-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20-,21+/m1/s1.
What are the key properties of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 398.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 58837388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).