3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione

C20H23NO3 — CID 87847811

IUPAC3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C(C)=C2Nc3ccccc3C2(C)C)c(=O)c1=O
InChIInChI=1S/C20H23NO3/c1-5-6-11-24-18-15(16(22)17(18)23)12(2)19-20(3,4)13-9-7-8-10-14(13)21-19/h7-10,21H,5-6,11H2,1-4H3
InChIKeyRTJPDRIDCFLTGP-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.60
Rot. Bonds5

About 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione

3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione (PubChem CID 87847811) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione
PubChem CID87847811
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C(C)=C2Nc3ccccc3C2(C)C)c(=O)c1=O
InChIInChI=1S/C20H23NO3/c1-5-6-11-24-18-15(16(22)17(18)23)12(2)19-20(3,4)13-9-7-8-10-14(13)21-19/h7-10,21H,5-6,11H2,1-4H3
InChIKeyRTJPDRIDCFLTGP-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione (CID 87847811) is 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione is CCCCOc1c(C(C)=C2Nc3ccccc3C2(C)C)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione?
The InChIKey is RTJPDRIDCFLTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-6-11-24-18-15(16(22)17(18)23)12(2)19-20(3,4)13-9-7-8-10-14(13)21-19/h7-10,21H,5-6,11H2,1-4H3.
What are the key properties of 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione has a molecular weight of 325.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87847811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).