N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide

C21H17ClN2O2 — CID 169260730

IUPACN-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(/C=C/c1ccc(Cl)cc1)cn2C(C)=O
InChIInChI=1S/C21H17ClN2O2/c1-3-21(26)23-18-10-11-20-19(12-18)16(13-24(20)14(2)25)7-4-15-5-8-17(22)9-6-15/h3-13H,1H2,2H3,(H,23,26)/b7-4+
InChIKeyMHGDCVYJXIVWGG-QPJJXVBHSA-N
MW364.83 g/mol
LogP5.25
Rot. Bonds4

About N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide

N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide (PubChem CID 169260730) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
PubChem CID169260730
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC NameN-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(/C=C/c1ccc(Cl)cc1)cn2C(C)=O
InChIInChI=1S/C21H17ClN2O2/c1-3-21(26)23-18-10-11-20-19(12-18)16(13-24(20)14(2)25)7-4-15-5-8-17(22)9-6-15/h3-13H,1H2,2H3,(H,23,26)/b7-4+
InChIKeyMHGDCVYJXIVWGG-QPJJXVBHSA-N
XLogP5.25
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.25
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

N-[1-acetyl-3-[2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 170318354
N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318346
N-[3-(2-cyclohexylethenyl)-1-methylindol-5-yl]prop-2-enamide
CID 170318336
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
N-(4-acetamidophenyl)-1-acetyl-5-chloroindole-3-carboxamide
CID 113212650
N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318313
N-[3-amino-4-(2-phenylethenyl)phenyl]prop-2-enamide
CID 154139175
N-[3-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroprop-2-enamide
CID 169260673
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
1-(5-chloro-3-hydroxyindol-1-yl)ethanone
CID 12825917
N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide
CID 170318362
(E)-3-(4-chlorophenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 7925553

Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide (CID 169260730) is N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(/C=C/c1ccc(Cl)cc1)cn2C(C)=O.
What is the InChIKey of N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide?
The InChIKey is MHGDCVYJXIVWGG-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-3-21(26)23-18-10-11-20-19(12-18)16(13-24(20)14(2)25)7-4-15-5-8-17(22)9-6-15/h3-13H,1H2,2H3,(H,23,26)/b7-4+.
What are the key properties of N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide?
N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide has a molecular weight of 364.83 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 169260730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).