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

C24H30ClFN2O2 — CID 69456271

IUPAC1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
SMILESCN(C)C[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(F)ccc21.Cl
InChIInChI=1S/C24H29FN2O2.ClH/c1-26(2)16-21(28)22(17-9-5-3-6-10-17)27-20-12-11-18(25)15-19(20)24(23(27)29)13-7-4-8-14-24;/h3,5-6,9-12,15,21-22,28H,4,7-8,13-14,16H2,1-2H3;1H/t21-,22+;/m1./s1
InChIKeySZJXBNROVWWWEB-NSLUPJTDSA-N
MW432.97 g/mol
LogP4.46
Rot. Bonds5

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

1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride (PubChem CID 69456271) has the molecular formula C24H30ClFN2O2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
PubChem CID69456271
Molecular FormulaC24H30ClFN2O2
Molecular Weight432.97 g/mol
Exact Mass432.20
IUPAC Name1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
SMILESCN(C)C[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(F)ccc21.Cl
InChIInChI=1S/C24H29FN2O2.ClH/c1-26(2)16-21(28)22(17-9-5-3-6-10-17)27-20-12-11-18(25)15-19(20)24(23(27)29)13-7-4-8-14-24;/h3,5-6,9-12,15,21-22,28H,4,7-8,13-14,16H2,1-2H3;1H/t21-,22+;/m1./s1
InChIKeySZJXBNROVWWWEB-NSLUPJTDSA-N
XLogP4.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride (CID 69456271) is 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride is CN(C)C[C@@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(F)ccc21.Cl.
What is the InChIKey of 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
The InChIKey is SZJXBNROVWWWEB-NSLUPJTDSA-N. The full InChI is InChI=1S/C24H29FN2O2.ClH/c1-26(2)16-21(28)22(17-9-5-3-6-10-17)27-20-12-11-18(25)15-19(20)24(23(27)29)13-7-4-8-14-24;/h3,5-6,9-12,15,21-22,28H,4,7-8,13-14,16H2,1-2H3;1H/t21-,22+;/m1./s1.
What are the key properties of 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride?
1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride has a molecular weight of 432.97 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 69456271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).