3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

C23H29NO3 — CID 135022698

IUPAC3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCCCCCN1/C(=C/c2c(OCC)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C23H29NO3/c1-5-7-8-11-14-24-18-13-10-9-12-17(18)23(3,4)19(24)15-16-20(25)21(26)22(16)27-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-15+
InChIKeyRLOIBXCGDVGDFN-XDJHFCHBSA-N
MW367.49 g/mol
LogP4.40
Rot. Bonds8

About 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 135022698) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID135022698
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCCCCCN1/C(=C/c2c(OCC)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C23H29NO3/c1-5-7-8-11-14-24-18-13-10-9-12-17(18)23(3,4)19(24)15-16-20(25)21(26)22(16)27-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-15+
InChIKeyRLOIBXCGDVGDFN-XDJHFCHBSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 58489244
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 135022698) is 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is CCCCCCN1/C(=C/c2c(OCC)c(=O)c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is RLOIBXCGDVGDFN-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-7-8-11-14-24-18-13-10-9-12-17(18)23(3,4)19(24)15-16-20(25)21(26)22(16)27-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-15+.
What are the key properties of 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 367.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135022698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).