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

C24H30N2O3 — CID 69459286

IUPAC1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNCC(O)C(c1ccccc1)N1C(=O)C2(CCCCC2)c2ccc(OC)cc21
InChIInChI=1S/C24H30N2O3/c1-25-16-21(27)22(17-9-5-3-6-10-17)26-20-15-18(29-2)11-12-19(20)24(23(26)28)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,27H,4,7-8,13-14,16H2,1-2H3
InChIKeyBNWGYVHMATVPLM-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.57
Rot. Bonds6

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

1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 69459286) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID69459286
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNCC(O)C(c1ccccc1)N1C(=O)C2(CCCCC2)c2ccc(OC)cc21
InChIInChI=1S/C24H30N2O3/c1-25-16-21(27)22(17-9-5-3-6-10-17)26-20-15-18(29-2)11-12-19(20)24(23(26)28)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,27H,4,7-8,13-14,16H2,1-2H3
InChIKeyBNWGYVHMATVPLM-UHFFFAOYSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one (CID 69459286) is 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one is CNCC(O)C(c1ccccc1)N1C(=O)C2(CCCCC2)c2ccc(OC)cc21.
What is the InChIKey of 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is BNWGYVHMATVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25-16-21(27)22(17-9-5-3-6-10-17)26-20-15-18(29-2)11-12-19(20)24(23(26)28)13-7-4-8-14-24/h3,5-6,9-12,15,21-22,25,27H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 394.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 69459286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).