(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C24H22N4O2S — CID 137270117

IUPAC(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H22N4O2S/c1-24(2)18-9-5-7-11-20(18)28(3)21(24)12-15(29)14-31-23-27-26-22(30-23)17-13-25-19-10-6-4-8-16(17)19/h4-13,25H,14H2,1-3H3/b21-12+
InChIKeyKLYJGJVPWCCSDE-CIAFOILYSA-N
MW430.53 g/mol
LogP5.19
Rot. Bonds5

About (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 137270117) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID137270117
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H22N4O2S/c1-24(2)18-9-5-7-11-20(18)28(3)21(24)12-15(29)14-31-23-27-26-22(30-23)17-13-25-19-10-6-4-8-16(17)19/h4-13,25H,14H2,1-3H3/b21-12+
InChIKeyKLYJGJVPWCCSDE-CIAFOILYSA-N
XLogP5.19
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 137270117) is (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is KLYJGJVPWCCSDE-CIAFOILYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-24(2)18-9-5-7-11-20(18)28(3)21(24)12-15(29)14-31-23-27-26-22(30-23)17-13-25-19-10-6-4-8-16(17)19/h4-13,25H,14H2,1-3H3/b21-12+.
What are the key properties of (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 430.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 137270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).