8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

C24H29NO4 — CID 123956019

IUPAC8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCCCCN1C(=CC=C2C(=O)OC3(CCCC3)OC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C24H29NO4/c1-4-5-16-25-19-11-7-6-10-18(19)23(2,3)20(25)13-12-17-21(26)28-24(29-22(17)27)14-8-9-15-24/h6-7,10-13H,4-5,8-9,14-16H2,1-3H3
InChIKeyHHQSXCPZELOVQP-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.76
Rot. Bonds4

About 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 123956019) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID123956019
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCCCCN1C(=CC=C2C(=O)OC3(CCCC3)OC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C24H29NO4/c1-4-5-16-25-19-11-7-6-10-18(19)23(2,3)20(25)13-12-17-21(26)28-24(29-22(17)27)14-8-9-15-24/h6-7,10-13H,4-5,8-9,14-16H2,1-3H3
InChIKeyHHQSXCPZELOVQP-UHFFFAOYSA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
CID 58659962
5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
CID 89068646
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
CID 158584564
(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
CID 158825731
(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 89220615
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 123956019) is 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is CCCCN1C(=CC=C2C(=O)OC3(CCCC3)OC2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is HHQSXCPZELOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-5-16-25-19-11-7-6-10-18(19)23(2,3)20(25)13-12-17-21(26)28-24(29-22(17)27)14-8-9-15-24/h6-7,10-13H,4-5,8-9,14-16H2,1-3H3.
What are the key properties of 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 395.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 123956019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).