(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C14H11N3O3S — CID 8706411

IUPAC(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C/c2c[nH]c3ccccc23)C(=O)O)o1
InChIInChI=1S/C14H11N3O3S/c1-8-16-17-14(20-8)21-12(13(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,15H,1H3,(H,18,19)/b12-6+
InChIKeyGERCBPSGGFZEIO-WUXMJOGZSA-N
MW301.33 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 8706411) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID8706411
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C/c2c[nH]c3ccccc23)C(=O)O)o1
InChIInChI=1S/C14H11N3O3S/c1-8-16-17-14(20-8)21-12(13(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,15H,1H3,(H,18,19)/b12-6+
InChIKeyGERCBPSGGFZEIO-WUXMJOGZSA-N
XLogP3.08
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706410
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
(Z)-2-fluoro-3-(1H-indol-3-yl)prop-2-enoic acid
CID 67920432
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid
CID 6477471
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706341
(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658323
N-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 115572262
2-(1H-indol-3-yl)-5-methyl-1,3,4-oxadiazole
CID 135876288
(Z)-3-[4-(cyanomethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706725

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (CID 8706411) is (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1nnc(S/C(=C/c2c[nH]c3ccccc23)C(=O)O)o1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is GERCBPSGGFZEIO-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-16-17-14(20-8)21-12(13(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,15H,1H3,(H,18,19)/b12-6+.
What are the key properties of (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 301.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 8706411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).