N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

C32H25N3O3S — CID 19059636

IUPACN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C32H25N3O3S/c36-30(22-9-3-1-4-10-22)21-39-26-17-15-25(16-18-26)34-32(38)29(35-31(37)23-11-5-2-6-12-23)19-24-20-33-28-14-8-7-13-27(24)28/h1-20,33H,21H2,(H,34,38)(H,35,37)/b29-19-
InChIKeyJCTBYSBHBZTKEQ-CEUNXORHSA-N
MW531.64 g/mol
LogP6.55
Rot. Bonds9

About N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (PubChem CID 19059636) has the molecular formula C32H25N3O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
PubChem CID19059636
Molecular FormulaC32H25N3O3S
Molecular Weight531.64 g/mol
Exact Mass531.16
IUPAC NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C32H25N3O3S/c36-30(22-9-3-1-4-10-22)21-39-26-17-15-25(16-18-26)34-32(38)29(35-31(37)23-11-5-2-6-12-23)19-24-20-33-28-14-8-7-13-27(24)28/h1-20,33H,21H2,(H,34,38)(H,35,37)/b29-19-
InChIKeyJCTBYSBHBZTKEQ-CEUNXORHSA-N
XLogP6.55
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059467
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19059419
N-[(E)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658020
N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059465
N-[(E)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658336
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19315799
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315754
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315772
N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658347
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301920
N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017485
N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19059354

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (CID 19059636) is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The InChIKey is JCTBYSBHBZTKEQ-CEUNXORHSA-N. The full InChI is InChI=1S/C32H25N3O3S/c36-30(22-9-3-1-4-10-22)21-39-26-17-15-25(16-18-26)34-32(38)29(35-31(37)23-11-5-2-6-12-23)19-24-20-33-28-14-8-7-13-27(24)28/h1-20,33H,21H2,(H,34,38)(H,35,37)/b29-19-.
What are the key properties of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide has a molecular weight of 531.64 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).