(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C21H22N2O2S — CID 86881495

IUPAC(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O2S/c1-15(21(25)23-14-13-17-5-3-4-6-19(17)23)22-20(24)12-9-16-7-10-18(26-2)11-8-16/h3-12,15H,13-14H2,1-2H3,(H,22,24)/b12-9+
InChIKeyNFEOXKMUPSWGKV-FMIVXFBMSA-N
MW366.49 g/mol
LogP3.52
Rot. Bonds5

About (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 86881495) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID86881495
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O2S/c1-15(21(25)23-14-13-17-5-3-4-6-19(17)23)22-20(24)12-9-16-7-10-18(26-2)11-8-16/h3-12,15H,13-14H2,1-2H3,(H,22,24)/b12-9+
InChIKeyNFEOXKMUPSWGKV-FMIVXFBMSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.52
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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Related Compounds

1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methylurea
CID 46383472
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-ethylurea
CID 46383476
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922742
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 4881919
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methylpropyl)urea
CID 92881544
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348139
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]acetamide
CID 86881488
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
1-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methylphenyl)urea
CID 92881468
N-[1-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 91552807

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 86881495) is (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is NFEOXKMUPSWGKV-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15(21(25)23-14-13-17-5-3-4-6-19(17)23)22-20(24)12-9-16-7-10-18(26-2)11-8-16/h3-12,15H,13-14H2,1-2H3,(H,22,24)/b12-9+.
What are the key properties of (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 366.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 86881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).