4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C24H29NO — CID 177410976

IUPAC4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCN1/C(=C\C=C2C=C(C)C(=O)C(C)=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H29NO/c1-6-7-14-25-21-11-9-8-10-20(21)24(4,5)22(25)13-12-19-15-17(2)23(26)18(3)16-19/h8-13,15-16H,6-7,14H2,1-5H3/b22-13-
InChIKeyAYHQDRYORPZVHM-XKZIYDEJSA-N
MW347.50 g/mol
LogP5.87
Rot. Bonds4

About 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 177410976) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID177410976
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCN1/C(=C\C=C2C=C(C)C(=O)C(C)=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H29NO/c1-6-7-14-25-21-11-9-8-10-20(21)24(4,5)22(25)13-12-19-15-17(2)23(26)18(3)16-19/h8-13,15-16H,6-7,14H2,1-5H3/b22-13-
InChIKeyAYHQDRYORPZVHM-XKZIYDEJSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
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
N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
CID 89370546
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
CID 58659962
3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium
CID 102050470
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
CID 122536647

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 177410976) is 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CCCCN1/C(=C\C=C2C=C(C)C(=O)C(C)=C2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is AYHQDRYORPZVHM-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H29NO/c1-6-7-14-25-21-11-9-8-10-20(21)24(4,5)22(25)13-12-19-15-17(2)23(26)18(3)16-19/h8-13,15-16H,6-7,14H2,1-5H3/b22-13-.
What are the key properties of 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 347.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).