1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one

C24H27N3O2 — CID 58837389

IUPAC1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one
SMILES[C-]#[N+]c1ccc2c(c1)N(C(c1ccccc1)[C@H](O)CNC)C(=O)C21CCCCC1
InChIInChI=1S/C24H27N3O2/c1-25-16-21(28)22(17-9-5-3-6-10-17)27-20-15-18(26-2)11-12-19(20)24(23(27)29)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,28H,4,7-8,13-14,16H2,1H3/t21-,22?/m1/s1
InChIKeyCBGGJVLUJRQMNG-ZMFCMNQTSA-N
MW389.50 g/mol
LogP4.11
Rot. Bonds5

About 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one

1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 58837389) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID58837389
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one
SMILES[C-]#[N+]c1ccc2c(c1)N(C(c1ccccc1)[C@H](O)CNC)C(=O)C21CCCCC1
InChIInChI=1S/C24H27N3O2/c1-25-16-21(28)22(17-9-5-3-6-10-17)27-20-15-18(26-2)11-12-19(20)24(23(27)29)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,28H,4,7-8,13-14,16H2,1H3/t21-,22?/m1/s1
InChIKeyCBGGJVLUJRQMNG-ZMFCMNQTSA-N
XLogP4.11
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one with MolForge

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Related Compounds

1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 69459286
5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
CID 71020516
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]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 58837470
6'-fluoro-1'-[(1S,2R)-2-hydroxy-1-phenyl-3-(propylamino)propyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 69459311
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
CID 58837418
1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 69456271
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
CID 69456962
7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
CID 68904155
4'-fluoro-1'-[(1S,2R)-2-hydroxy-3-morpholin-4-yl-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 141172305
tert-butyl N-methyl-N-[3-(2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)-3-phenylpropyl]carbamate
CID 68523289

Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one (CID 58837389) is 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one is [C-]#[N+]c1ccc2c(c1)N(C(c1ccccc1)[C@H](O)CNC)C(=O)C21CCCCC1.
What is the InChIKey of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is CBGGJVLUJRQMNG-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-25-16-21(28)22(17-9-5-3-6-10-17)27-20-15-18(26-2)11-12-19(20)24(23(27)29)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,28H,4,7-8,13-14,16H2,1H3/t21-,22?/m1/s1.
What are the key properties of 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one?
1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 389.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-isocyanospiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 58837389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).