1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone

C20H23NOS — CID 67850162

IUPAC1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone
SMILESCC=CC1SC(=C2N(C)c3ccccc3C2(C)C)C=C1C(C)=O
InChIInChI=1S/C20H23NOS/c1-6-9-17-14(13(2)22)12-18(23-17)19-20(3,4)15-10-7-8-11-16(15)21(19)5/h6-12,17H,1-5H3
InChIKeyDDRQJPYUTCPZRZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.83
Rot. Bonds2

About 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone

1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone (PubChem CID 67850162) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone
PubChem CID67850162
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone
SMILESCC=CC1SC(=C2N(C)c3ccccc3C2(C)C)C=C1C(C)=O
InChIInChI=1S/C20H23NOS/c1-6-9-17-14(13(2)22)12-18(23-17)19-20(3,4)15-10-7-8-11-16(15)21(19)5/h6-12,17H,1-5H3
InChIKeyDDRQJPYUTCPZRZ-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone?
The IUPAC name of 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone (CID 67850162) is 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone.
What is the SMILES notation for 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone?
The canonical SMILES for 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone is CC=CC1SC(=C2N(C)c3ccccc3C2(C)C)C=C1C(C)=O.
What is the InChIKey of 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone?
The InChIKey is DDRQJPYUTCPZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-6-9-17-14(13(2)22)12-18(23-17)19-20(3,4)15-10-7-8-11-16(15)21(19)5/h6-12,17H,1-5H3.
What are the key properties of 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone?
1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone has a molecular weight of 325.48 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone is sourced from PubChem (CID 67850162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).