3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one

C36H41NO2 — CID 59915291

IUPAC3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one
SMILESCC(=O)C(C)C1=C(C=CC=CC=CC=C2N(C(C)C(C)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C36H41NO2/c1-24(26(3)38)34-28-18-14-15-19-29(28)35(5,6)31(34)21-12-10-9-11-13-23-33-36(7,8)30-20-16-17-22-32(30)37(33)25(2)27(4)39/h9-25H,1-8H3
InChIKeyOFESSSMEUQOIDJ-UHFFFAOYSA-N
MW519.73 g/mol
LogP8.28
Rot. Bonds8

About 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one

3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one (PubChem CID 59915291) has the molecular formula C36H41NO2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one
PubChem CID59915291
Molecular FormulaC36H41NO2
Molecular Weight519.73 g/mol
Exact Mass519.31
IUPAC Name3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one
SMILESCC(=O)C(C)C1=C(C=CC=CC=CC=C2N(C(C)C(C)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C36H41NO2/c1-24(26(3)38)34-28-18-14-15-19-29(28)35(5,6)31(34)21-12-10-9-11-13-23-33-36(7,8)30-20-16-17-22-32(30)37(33)25(2)27(4)39/h9-25H,1-8H3
InChIKeyOFESSSMEUQOIDJ-UHFFFAOYSA-N
XLogP8.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59954019
1,3,3-trimethyl-2-[7-(1,1,3-trimethylinden-2-yl)hepta-2,4,6-trienylidene]indole
CID 59902058
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-[(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
ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid
CID 162781281
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
CID 59878162
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one?
The IUPAC name of 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one (CID 59915291) is 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one.
What is the SMILES notation for 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one?
The canonical SMILES for 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one is CC(=O)C(C)C1=C(C=CC=CC=CC=C2N(C(C)C(C)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one?
The InChIKey is OFESSSMEUQOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO2/c1-24(26(3)38)34-28-18-14-15-19-29(28)35(5,6)31(34)21-12-10-9-11-13-23-33-36(7,8)30-20-16-17-22-32(30)37(33)25(2)27(4)39/h9-25H,1-8H3.
What are the key properties of 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one?
3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one has a molecular weight of 519.73 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[3,3-dimethyl-1-(3-oxobutan-2-yl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylinden-1-yl]butan-2-one is sourced from PubChem (CID 59915291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).