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

C23H28Cl2N2O2 — CID 69457738

IUPAC5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/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;1H/t20-,21+;/m1./s1
InChIKeyNGSLTYZPFOOQFR-BHDTVMLSSA-N
MW435.40 g/mol
LogP4.63
Rot. Bonds5

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

5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride (PubChem CID 69457738) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
PubChem CID69457738
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/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;1H/t20-,21+;/m1./s1
InChIKeyNGSLTYZPFOOQFR-BHDTVMLSSA-N
XLogP4.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.63
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;hydrochloride?
The IUPAC name of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride (CID 69457738) is 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride is CNC[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Cl)ccc21.Cl.
What is the InChIKey of 5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
The InChIKey is NGSLTYZPFOOQFR-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H27ClN2O2.ClH/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;1H/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;hydrochloride?
5'-chloro-1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride has a molecular weight of 435.40 g/mol, XLogP of 4.63, 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;hydrochloride is sourced from PubChem (CID 69457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).