3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C33H32N2O3 — CID 130283151

IUPAC3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C33H32N2O3/c1-4-5-6-11-18-34-28-17-16-21(35-26-14-9-7-12-22(26)23-13-8-10-15-27(23)35)19-25(28)33(2,3)29(34)20-24-30(36)32(38)31(24)37/h7-10,12-17,19-20,36H,4-6,11,18H2,1-3H3
InChIKeyGKKVHCAYLCUULZ-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.80
Rot. Bonds7

About 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 130283151) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID130283151
Molecular FormulaC33H32N2O3
Molecular Weight504.63 g/mol
Exact Mass504.24
IUPAC Name3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C33H32N2O3/c1-4-5-6-11-18-34-28-17-16-21(35-26-14-9-7-12-22(26)23-13-8-10-15-27(23)35)19-25(28)33(2,3)29(34)20-24-30(36)32(38)31(24)37/h7-10,12-17,19-20,36H,4-6,11,18H2,1-3H3
InChIKeyGKKVHCAYLCUULZ-UHFFFAOYSA-N
XLogP6.80
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 130283151) is 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCCCCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is GKKVHCAYLCUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-4-5-6-11-18-34-28-17-16-21(35-26-14-9-7-12-22(26)23-13-8-10-15-27(23)35)19-25(28)33(2,3)29(34)20-24-30(36)32(38)31(24)37/h7-10,12-17,19-20,36H,4-6,11,18H2,1-3H3.
What are the key properties of 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 504.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 130283151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).