(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione

C21H25NO4 — CID 7303502

IUPAC(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCCCC(=O)n1cc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C21H25NO4/c1-6-9-16(23)22-12-14(13-10-7-8-11-15(13)22)17-20(2,3)18(24)21(4,5)19(25)26-17/h7-8,10-12,17H,6,9H2,1-5H3/t17-/m0/s1
InChIKeySOUCXQXZGZBAPS-KRWDZBQOSA-N
MW355.43 g/mol
LogP4.30
Rot. Bonds3

About (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione

(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 7303502) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID7303502
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCCCC(=O)n1cc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C21H25NO4/c1-6-9-16(23)22-12-14(13-10-7-8-11-15(13)22)17-20(2,3)18(24)21(4,5)19(25)26-17/h7-8,10-12,17H,6,9H2,1-5H3/t17-/m0/s1
InChIKeySOUCXQXZGZBAPS-KRWDZBQOSA-N
XLogP4.30
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
CID 2945987
6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
CID 3433166
(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 1016627
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
1-(3-ethylindol-1-yl)-2-iodoethanone
CID 142121181
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
CID 166138506
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
(2R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 504602
(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 11089213
1-propanoylindole-3-carbohydrazide
CID 91690174

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 7303502) is (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione is CCCC(=O)n1cc([C@@H]2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21.
What is the InChIKey of (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is SOUCXQXZGZBAPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-9-16(23)22-12-14(13-10-7-8-11-15(13)22)17-20(2,3)18(24)21(4,5)19(25)26-17/h7-8,10-12,17H,6,9H2,1-5H3/t17-/m0/s1.
What are the key properties of (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 355.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 7303502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).