(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C21H28N4O2S — CID 78832438

IUPAC(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCOCCCn1cnnc1SC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H28N4O2S/c1-15(28-20-23-22-14-25(20)11-8-12-27-5)18(26)13-19-21(2,3)16-9-6-7-10-17(16)24(19)4/h6-7,9-10,13-15H,8,11-12H2,1-5H3/b19-13+
InChIKeyROSYJQHMVXZEDM-CPNJWEJPSA-N
MW400.55 g/mol
LogP3.68
Rot. Bonds8

About (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 78832438) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID78832438
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCOCCCn1cnnc1SC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H28N4O2S/c1-15(28-20-23-22-14-25(20)11-8-12-27-5)18(26)13-19-21(2,3)16-9-6-7-10-17(16)24(19)4/h6-7,9-10,13-15H,8,11-12H2,1-5H3/b19-13+
InChIKeyROSYJQHMVXZEDM-CPNJWEJPSA-N
XLogP3.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 78832438) is (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is COCCCn1cnnc1SC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is ROSYJQHMVXZEDM-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15(28-20-23-22-14-25(20)11-8-12-27-5)18(26)13-19-21(2,3)16-9-6-7-10-17(16)24(19)4/h6-7,9-10,13-15H,8,11-12H2,1-5H3/b19-13+.
What are the key properties of (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 400.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 78832438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).