N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H26BrN3O3S — CID 22193483

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C32H26BrN3O3S/c33-25-11-6-7-22(19-25)20-28(35-31(38)24-9-2-1-3-10-24)32(39)34-26-13-15-27(16-14-26)40-21-30(37)36-18-17-23-8-4-5-12-29(23)36/h1-16,19-20H,17-18,21H2,(H,34,39)(H,35,38)/b28-20-
InChIKeyZEYIVFIALRKVGM-RRAHZORUSA-N
MW612.55 g/mol
LogP6.54
Rot. Bonds8

About N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22193483) has the molecular formula C32H26BrN3O3S and a molecular weight of 612.55 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22193483
Molecular FormulaC32H26BrN3O3S
Molecular Weight612.55 g/mol
Exact Mass611.09
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C32H26BrN3O3S/c33-25-11-6-7-22(19-25)20-28(35-31(38)24-9-2-1-3-10-24)32(39)34-26-13-15-27(16-14-26)40-21-30(37)36-18-17-23-8-4-5-12-29(23)36/h1-16,19-20H,17-18,21H2,(H,34,39)(H,35,38)/b28-20-
InChIKeyZEYIVFIALRKVGM-RRAHZORUSA-N
XLogP6.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.54
H-Bond Donors ≤ 52
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)-1-(4-chlorophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193266
N-[(Z)-1-(3-bromophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301908
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193488
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193348
3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22190939
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22193418
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193383
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301805
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22193483) is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZEYIVFIALRKVGM-RRAHZORUSA-N. The full InChI is InChI=1S/C32H26BrN3O3S/c33-25-11-6-7-22(19-25)20-28(35-31(38)24-9-2-1-3-10-24)32(39)34-26-13-15-27(16-14-26)40-21-30(37)36-18-17-23-8-4-5-12-29(23)36/h1-16,19-20H,17-18,21H2,(H,34,39)(H,35,38)/b28-20-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 612.55 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).