6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C29H34N2O2 — CID 134426243

IUPAC6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=Nc2ccccc21
InChIInChI=1S/C29H34N2O2/c1-28(2)21-13-7-9-15-23(21)30-25(28)17-12-18-26-29(3,4)22-14-8-10-16-24(22)31(26)20-11-5-6-19-27(32)33/h7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,32,33)/b17-12+,26-18+
InChIKeyANNYYQJTBOJQSK-OPKUYFDJSA-N
MW442.60 g/mol
LogP6.93
Rot. Bonds8

About 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 134426243) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID134426243
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=Nc2ccccc21
InChIInChI=1S/C29H34N2O2/c1-28(2)21-13-7-9-15-23(21)30-25(28)17-12-18-26-29(3,4)22-14-8-10-16-24(22)31(26)20-11-5-6-19-27(32)33/h7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,32,33)/b17-12+,26-18+
InChIKeyANNYYQJTBOJQSK-OPKUYFDJSA-N
XLogP6.93
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 10190965
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 23586376
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide
CID 159378887
[4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium
CID 91394108
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 134426243) is 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)=Nc2ccccc21.
What is the InChIKey of 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is ANNYYQJTBOJQSK-OPKUYFDJSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-28(2)21-13-7-9-15-23(21)30-25(28)17-12-18-26-29(3,4)22-14-8-10-16-24(22)31(26)20-11-5-6-19-27(32)33/h7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,32,33)/b17-12+,26-18+.
What are the key properties of 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 442.60 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 134426243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).