2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione

C30H33N2O2+ — CID 123321963

IUPAC2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione
SMILESCCCCn1cc(C2C(=O)C(=C3C=[N+](CCCC)c4ccc(CC)cc43)C2=O)c2ccccc21
InChIInChI=1S/C30H33N2O2/c1-4-7-15-31-18-23(21-11-9-10-12-25(21)31)27-29(33)28(30(27)34)24-19-32(16-8-5-2)26-14-13-20(6-3)17-22(24)26/h9-14,17-19,27H,4-8,15-16H2,1-3H3/q+1/b28-24-
InChIKeyCOFPHAAFHIGIRI-COOPMVRXSA-N
MW453.61 g/mol
LogP6.22
Rot. Bonds8

About 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione

2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione (PubChem CID 123321963) has the molecular formula C30H33N2O2+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione
PubChem CID123321963
Molecular FormulaC30H33N2O2+
Molecular Weight453.61 g/mol
Exact Mass453.25
IUPAC Name2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione
SMILESCCCCn1cc(C2C(=O)C(=C3C=[N+](CCCC)c4ccc(CC)cc43)C2=O)c2ccccc21
InChIInChI=1S/C30H33N2O2/c1-4-7-15-31-18-23(21-11-9-10-12-25(21)31)27-29(33)28(30(27)34)24-19-32(16-8-5-2)26-14-13-20(6-3)17-22(24)26/h9-14,17-19,27H,4-8,15-16H2,1-3H3/q+1/b28-24-
InChIKeyCOFPHAAFHIGIRI-COOPMVRXSA-N
XLogP6.22
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 132567442
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
(3R)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
CID 2032601
(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
CID 2032606
1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559410
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-(3,5-diethylindol-1-yl)propan-1-amine
CID 83948751
3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280
4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 121300686
2-(1-butylindol-3-yl)propanedioyl dichloride
CID 156786445
3-(3-phenylindol-1-yl)propan-1-amine
CID 15134122

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione?
The IUPAC name of 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione (CID 123321963) is 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione.
What is the SMILES notation for 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione?
The canonical SMILES for 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione is CCCCn1cc(C2C(=O)C(=C3C=[N+](CCCC)c4ccc(CC)cc43)C2=O)c2ccccc21.
What is the InChIKey of 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione?
The InChIKey is COFPHAAFHIGIRI-COOPMVRXSA-N. The full InChI is InChI=1S/C30H33N2O2/c1-4-7-15-31-18-23(21-11-9-10-12-25(21)31)27-29(33)28(30(27)34)24-19-32(16-8-5-2)26-14-13-20(6-3)17-22(24)26/h9-14,17-19,27H,4-8,15-16H2,1-3H3/q+1/b28-24-.
What are the key properties of 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione?
2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione has a molecular weight of 453.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione is sourced from PubChem (CID 123321963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).