(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C21H22ClNOS — CID 2347605

IUPAC(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCc2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H22ClNOS/c1-21(2)18-6-4-5-7-19(18)23(3)20(21)12-17(24)14-25-13-15-8-10-16(22)11-9-15/h4-12H,13-14H2,1-3H3/b20-12+
InChIKeyNPRINZAMGPYTPD-UDWIEESQSA-N
MW371.93 g/mol
LogP5.45
Rot. Bonds5

About (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2347605) has the molecular formula C21H22ClNOS and a molecular weight of 371.93 g/mol. Its IUPAC name is (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2347605
Molecular FormulaC21H22ClNOS
Molecular Weight371.93 g/mol
Exact Mass371.11
IUPAC Name(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCc2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H22ClNOS/c1-21(2)18-6-4-5-7-19(18)23(3)20(21)12-17(24)14-25-13-15-8-10-16(22)11-9-15/h4-12H,13-14H2,1-3H3/b20-12+
InChIKeyNPRINZAMGPYTPD-UDWIEESQSA-N
XLogP5.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.93
LogP ≤ 55.45
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-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2347605) is (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSCc2ccc(Cl)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is NPRINZAMGPYTPD-UDWIEESQSA-N. The full InChI is InChI=1S/C21H22ClNOS/c1-21(2)18-6-4-5-7-19(18)23(3)20(21)12-17(24)14-25-13-15-8-10-16(22)11-9-15/h4-12H,13-14H2,1-3H3/b20-12+.
What are the key properties of (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 371.93 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(4-chlorophenyl)methylsulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2347605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).