(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

C18H19N3O3S — CID 96574272

IUPAC(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESCn1cc(SCC(=O)N2CC[C@]3(CC(=O)NC3=O)C2)c2ccccc21
InChIInChI=1S/C18H19N3O3S/c1-20-9-14(12-4-2-3-5-13(12)20)25-10-16(23)21-7-6-18(11-21)8-15(22)19-17(18)24/h2-5,9H,6-8,10-11H2,1H3,(H,19,22,24)/t18-/m0/s1
InChIKeyQXLOCINBEWHLON-SFHVURJKSA-N
MW357.44 g/mol
LogP1.54
Rot. Bonds3

About (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione (PubChem CID 96574272) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
PubChem CID96574272
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESCn1cc(SCC(=O)N2CC[C@]3(CC(=O)NC3=O)C2)c2ccccc21
InChIInChI=1S/C18H19N3O3S/c1-20-9-14(12-4-2-3-5-13(12)20)25-10-16(23)21-7-6-18(11-21)8-15(22)19-17(18)24/h2-5,9H,6-8,10-11H2,1H3,(H,19,22,24)/t18-/m0/s1
InChIKeyQXLOCINBEWHLON-SFHVURJKSA-N
XLogP1.54
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride
CID 154900600
(5R)-7-methyl-2-[2-(1-methylindol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42291921
1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 91791718
7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70770814
7-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70738862
(5S)-7-[3-[5-(4-methylphenyl)furan-2-yl]propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96578508
7-(2-butyl-1-benzofuran-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 166366343
(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 97438372
N-[2-[(2S)-1-[2-(1-methylindol-3-yl)sulfanylacetyl]piperidin-2-yl]ethyl]acetamide
CID 97125151
7-[4-(1,3-oxazol-5-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70775890
(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97453913
2-(1-methylindol-3-yl)sulfanyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 119071282

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The IUPAC name of (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione (CID 96574272) is (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione is Cn1cc(SCC(=O)N2CC[C@]3(CC(=O)NC3=O)C2)c2ccccc21.
What is the InChIKey of (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The InChIKey is QXLOCINBEWHLON-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-20-9-14(12-4-2-3-5-13(12)20)25-10-16(23)21-7-6-18(11-21)8-15(22)19-17(18)24/h2-5,9H,6-8,10-11H2,1H3,(H,19,22,24)/t18-/m0/s1.
What are the key properties of (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione has a molecular weight of 357.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 96574272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).