(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide

C19H18N2OS — CID 170876746

IUPAC(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide
SMILESCc1ccc(Sc2c(/C=C/C(N)=O)c3ccccc3n2C)cc1
InChIInChI=1S/C19H18N2OS/c1-13-7-9-14(10-8-13)23-19-16(11-12-18(20)22)15-5-3-4-6-17(15)21(19)2/h3-12H,1-2H3,(H2,20,22)/b12-11+
InChIKeyAQODYZORIIVVFC-VAWYXSNFSA-N
MW322.43 g/mol
LogP4.14
Rot. Bonds4

About (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide

(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide (PubChem CID 170876746) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide
PubChem CID170876746
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide
SMILESCc1ccc(Sc2c(/C=C/C(N)=O)c3ccccc3n2C)cc1
InChIInChI=1S/C19H18N2OS/c1-13-7-9-14(10-8-13)23-19-16(11-12-18(20)22)15-5-3-4-6-17(15)21(19)2/h3-12H,1-2H3,(H2,20,22)/b12-11+
InChIKeyAQODYZORIIVVFC-VAWYXSNFSA-N
XLogP4.14
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide (CID 170876746) is (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide is Cc1ccc(Sc2c(/C=C/C(N)=O)c3ccccc3n2C)cc1.
What is the InChIKey of (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide?
The InChIKey is AQODYZORIIVVFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-7-9-14(10-8-13)23-19-16(11-12-18(20)22)15-5-3-4-6-17(15)21(19)2/h3-12H,1-2H3,(H2,20,22)/b12-11+.
What are the key properties of (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide?
(E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-2-(4-methylphenyl)sulfanylindol-3-yl]prop-2-enamide is sourced from PubChem (CID 170876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).