4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one

C22H23NOS — CID 134840478

IUPAC4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one
SMILESCCSC(=CC(C)=O)c1c(-c2ccccc2)n(CC)c2ccccc12
InChIInChI=1S/C22H23NOS/c1-4-23-19-14-10-9-13-18(19)21(20(25-5-2)15-16(3)24)22(23)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3
InChIKeyMBHIKFCKFZBRSE-UHFFFAOYSA-N
MW349.50 g/mol
LogP6.01
Rot. Bonds6

About 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one

4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one (PubChem CID 134840478) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one
PubChem CID134840478
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one
SMILESCCSC(=CC(C)=O)c1c(-c2ccccc2)n(CC)c2ccccc12
InChIInChI=1S/C22H23NOS/c1-4-23-19-14-10-9-13-18(19)21(20(25-5-2)15-16(3)24)22(23)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3
InChIKeyMBHIKFCKFZBRSE-UHFFFAOYSA-N
XLogP6.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one?
The IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one (CID 134840478) is 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one.
What is the SMILES notation for 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one?
The canonical SMILES for 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one is CCSC(=CC(C)=O)c1c(-c2ccccc2)n(CC)c2ccccc12.
What is the InChIKey of 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one?
The InChIKey is MBHIKFCKFZBRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-4-23-19-14-10-9-13-18(19)21(20(25-5-2)15-16(3)24)22(23)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3.
What are the key properties of 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one?
4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one has a molecular weight of 349.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-phenylindol-3-yl)-4-ethylsulfanylbut-3-en-2-one is sourced from PubChem (CID 134840478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).