3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C29H35NO3S — CID 58489244

IUPAC3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2cc(-c3ccc(C(C)(C)C)s3)ccc21
InChIInChI=1S/C29H35NO3S/c1-7-8-9-10-15-30-21-12-11-18(22-13-14-24(34-22)28(2,3)4)16-20(21)29(5,6)23(30)17-19-25(31)27(33)26(19)32/h11-14,16-17,31H,7-10,15H2,1-6H3/b23-17+
InChIKeyABAZWQOULJSKIJ-HAVVHWLPSA-N
MW477.67 g/mol
LogP6.73
Rot. Bonds7

About 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 58489244) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID58489244
Molecular FormulaC29H35NO3S
Molecular Weight477.67 g/mol
Exact Mass477.23
IUPAC Name3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2cc(-c3ccc(C(C)(C)C)s3)ccc21
InChIInChI=1S/C29H35NO3S/c1-7-8-9-10-15-30-21-12-11-18(22-13-14-24(34-22)28(2,3)4)16-20(21)29(5,6)23(30)17-19-25(31)27(33)26(19)32/h11-14,16-17,31H,7-10,15H2,1-6H3/b23-17+
InChIKeyABAZWQOULJSKIJ-HAVVHWLPSA-N
XLogP6.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59600826
2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59449475
(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
CID 58594434
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
(E)-2-cyano-3-[5-[2-[(Z)-[3-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 139261532
1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59916900
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 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) is 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCCCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2cc(-c3ccc(C(C)(C)C)s3)ccc21.
What is the InChIKey of 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is ABAZWQOULJSKIJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H35NO3S/c1-7-8-9-10-15-30-21-12-11-18(22-13-14-24(34-22)28(2,3)4)16-20(21)29(5,6)23(30)17-19-25(31)27(33)26(19)32/h11-14,16-17,31H,7-10,15H2,1-6H3/b23-17+.
What are the key properties of 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 477.67 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58489244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).