(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C19H25NOS — CID 2426434

IUPAC(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSC2CCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H25NOS/c1-19(2)16-10-6-7-11-17(16)20(3)18(19)12-14(21)13-22-15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3/b18-12+
InChIKeySELSFJSIHWLXHZ-LDADJPATSA-N
MW315.48 g/mol
LogP4.54
Rot. Bonds4

About (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2426434) has the molecular formula C19H25NOS and a molecular weight of 315.48 g/mol. Its IUPAC name is (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2426434
Molecular FormulaC19H25NOS
Molecular Weight315.48 g/mol
Exact Mass315.17
IUPAC Name(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSC2CCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H25NOS/c1-19(2)16-10-6-7-11-17(16)20(3)18(19)12-14(21)13-22-15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3/b18-12+
InChIKeySELSFJSIHWLXHZ-LDADJPATSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 54.54
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 (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2426434) is (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSC2CCCC2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is SELSFJSIHWLXHZ-LDADJPATSA-N. The full InChI is InChI=1S/C19H25NOS/c1-19(2)16-10-6-7-11-17(16)20(3)18(19)12-14(21)13-22-15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3/b18-12+.
What are the key properties of (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 315.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2426434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).