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

C14H10N3O3S- — CID 8706410

IUPAC(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
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)/p-1/b12-6+
InChIKeyGERCBPSGGFZEIO-WUXMJOGZSA-M
MW300.32 g/mol
LogP1.74
Rot. Bonds4

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

(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 8706410) has the molecular formula C14H10N3O3S- and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID8706410
Molecular FormulaC14H10N3O3S-
Molecular Weight300.32 g/mol
Exact Mass300.04
IUPAC Name(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
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)/p-1/b12-6+
InChIKeyGERCBPSGGFZEIO-WUXMJOGZSA-M
XLogP1.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706411
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-thiophen-2-ylprop-2-enoate
CID 8706424
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
CID 8706619
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
CID 9033426
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoate
CID 8706291
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
N-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 115572262

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-enoate?
The IUPAC name of (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (CID 8706410) is (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate 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-enoate?
The InChIKey is GERCBPSGGFZEIO-WUXMJOGZSA-M. 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)/p-1/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-enoate?
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 300.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-enoate is sourced from PubChem (CID 8706410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).