1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride

C24H28ClN3O2 — CID 69457716

IUPAC1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(C#N)ccc21.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-26-16-21(28)22(18-8-4-2-5-9-18)27-20-11-10-17(15-25)14-19(20)24(23(27)29)12-6-3-7-13-24;/h2,4-5,8-11,14,21-22,26,28H,3,6-7,12-13,16H2,1H3;1H/t21-,22-;/m0./s1
InChIKeyDIZQFEHNTXFBIT-VROPFNGYSA-N
MW425.96 g/mol
LogP3.85
Rot. Bonds5

About 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride

1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride (PubChem CID 69457716) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride
PubChem CID69457716
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(C#N)ccc21.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-26-16-21(28)22(18-8-4-2-5-9-18)27-20-11-10-17(15-25)14-19(20)24(23(27)29)12-6-3-7-13-24;/h2,4-5,8-11,14,21-22,26,28H,3,6-7,12-13,16H2,1H3;1H/t21-,22-;/m0./s1
InChIKeyDIZQFEHNTXFBIT-VROPFNGYSA-N
XLogP3.85
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride?
The IUPAC name of 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride (CID 69457716) is 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride.
What is the SMILES notation for 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride?
The canonical SMILES for 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride is CNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(C#N)ccc21.Cl.
What is the InChIKey of 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride?
The InChIKey is DIZQFEHNTXFBIT-VROPFNGYSA-N. The full InChI is InChI=1S/C24H27N3O2.ClH/c1-26-16-21(28)22(18-8-4-2-5-9-18)27-20-11-10-17(15-25)14-19(20)24(23(27)29)12-6-3-7-13-24;/h2,4-5,8-11,14,21-22,26,28H,3,6-7,12-13,16H2,1H3;1H/t21-,22-;/m0./s1.
What are the key properties of 1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride?
1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 3.85, 5 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]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride is sourced from PubChem (CID 69457716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).