3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

C30H32N2O2 — CID 177405876

IUPAC3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCN1/C(=C/c2c(/C=C3/N(CC)c4ccccc4C3(C)C)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-20(28(34)27(19)33)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3/b25-17+,26-18+
InChIKeySSWAVSLXNOYQDF-RPCRKUJJSA-N
MW452.60 g/mol
LogP5.60
Rot. Bonds4

About 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 177405876) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID177405876
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCCN1/C(=C/c2c(/C=C3/N(CC)c4ccccc4C3(C)C)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-20(28(34)27(19)33)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3/b25-17+,26-18+
InChIKeySSWAVSLXNOYQDF-RPCRKUJJSA-N
XLogP5.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 88817000
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 58915149
3-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 10782379
3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177449066
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 177405876) is 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is CCN1/C(=C/c2c(/C=C3/N(CC)c4ccccc4C3(C)C)c(=O)c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is SSWAVSLXNOYQDF-RPCRKUJJSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-20(28(34)27(19)33)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3/b25-17+,26-18+.
What are the key properties of 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 452.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 177405876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).