(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C20H26N2O3 — CID 674442

IUPAC(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1[nH]c2ccccc2c1CCN1C(=O)OC2(CCCCC2)[C@]1(C)O
InChIInChI=1S/C20H26N2O3/c1-14-15(16-8-4-5-9-17(16)21-14)10-13-22-18(23)25-20(19(22,2)24)11-6-3-7-12-20/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3/t19-/m0/s1
InChIKeyMGASALLCUBLWSO-IBGZPJMESA-N
MW342.44 g/mol
LogP3.88
Rot. Bonds3

About (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one

(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 674442) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID674442
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1[nH]c2ccccc2c1CCN1C(=O)OC2(CCCCC2)[C@]1(C)O
InChIInChI=1S/C20H26N2O3/c1-14-15(16-8-4-5-9-17(16)21-14)10-13-22-18(23)25-20(19(22,2)24)11-6-3-7-12-20/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3/t19-/m0/s1
InChIKeyMGASALLCUBLWSO-IBGZPJMESA-N
XLogP3.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4,7,7,9,9-pentamethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3900291
4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid
CID 1254843
2-[2-(2-methyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
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8-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 15071480
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
2-methyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82279050
1-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544579
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
4-[3-(2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170870878
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 674442) is (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1[nH]c2ccccc2c1CCN1C(=O)OC2(CCCCC2)[C@]1(C)O.
What is the InChIKey of (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is MGASALLCUBLWSO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-15(16-8-4-5-9-17(16)21-14)10-13-22-18(23)25-20(19(22,2)24)11-6-3-7-12-20/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
(4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 342.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 674442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).