(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one

C34H44N2O — CID 58659962

IUPAC(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
SMILESCCCCN1/C(=C2\CCC/C(=C3\N(CCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C34H44N2O/c1-7-9-22-35-28-20-13-11-18-26(28)33(3,4)31(35)24-16-15-17-25(30(24)37)32-34(5,6)27-19-12-14-21-29(27)36(32)23-10-8-2/h11-14,18-21H,7-10,15-17,22-23H2,1-6H3/b31-24+,32-25+
InChIKeyXBAFMBTUFIQWIX-UXPPBCCBSA-N
MW496.74 g/mol
LogP8.44
Rot. Bonds6

About (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one (PubChem CID 58659962) has the molecular formula C34H44N2O and a molecular weight of 496.74 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
PubChem CID58659962
Molecular FormulaC34H44N2O
Molecular Weight496.74 g/mol
Exact Mass496.35
IUPAC Name(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
SMILESCCCCN1/C(=C2\CCC/C(=C3\N(CCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C34H44N2O/c1-7-9-22-35-28-20-13-11-18-26(28)33(3,4)31(35)24-16-15-17-25(30(24)37)32-34(5,6)27-19-12-14-21-29(27)36(32)23-10-8-2/h11-14,18-21H,7-10,15-17,22-23H2,1-6H3/b31-24+,32-25+
InChIKeyXBAFMBTUFIQWIX-UXPPBCCBSA-N
XLogP8.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 121399510
5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015905

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one (CID 58659962) is (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one is CCCCN1/C(=C2\CCC/C(=C3\N(CCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one?
The InChIKey is XBAFMBTUFIQWIX-UXPPBCCBSA-N. The full InChI is InChI=1S/C34H44N2O/c1-7-9-22-35-28-20-13-11-18-26(28)33(3,4)31(35)24-16-15-17-25(30(24)37)32-34(5,6)27-19-12-14-21-29(27)36(32)23-10-8-2/h11-14,18-21H,7-10,15-17,22-23H2,1-6H3/b31-24+,32-25+.
What are the key properties of (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one has a molecular weight of 496.74 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one is sourced from PubChem (CID 58659962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).