N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H28N4O3S — CID 19321069

IUPACN-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc4cc[nH]c4c3)c2)c1
InChIInChI=1S/C33H28N4O3S/c1-22-7-5-8-23(17-22)18-30(37-32(39)25-9-3-2-4-10-25)33(40)36-26-11-6-12-28(19-26)41-21-31(38)35-27-14-13-24-15-16-34-29(24)20-27/h2-20,34H,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b30-18+
InChIKeyKUZCEXLFXKBCOB-UXHLAJHPSA-N
MW560.68 g/mol
LogP6.62
Rot. Bonds9

About N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321069) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19321069
Molecular FormulaC33H28N4O3S
Molecular Weight560.68 g/mol
Exact Mass560.19
IUPAC NameN-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc4cc[nH]c4c3)c2)c1
InChIInChI=1S/C33H28N4O3S/c1-22-7-5-8-23(17-22)18-30(37-32(39)25-9-3-2-4-10-25)33(40)36-26-11-6-12-28(19-26)41-21-31(38)35-27-14-13-24-15-16-34-29(24)20-27/h2-20,34H,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b30-18+
InChIKeyKUZCEXLFXKBCOB-UXHLAJHPSA-N
XLogP6.62
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313485
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313481
N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189836
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19313508
N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312316
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301611
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189843
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19321069) is N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc4cc[nH]c4c3)c2)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KUZCEXLFXKBCOB-UXHLAJHPSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-22-7-5-8-23(17-22)18-30(37-32(39)25-9-3-2-4-10-25)33(40)36-26-11-6-12-28(19-26)41-21-31(38)35-27-14-13-24-15-16-34-29(24)20-27/h2-20,34H,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b30-18+.
What are the key properties of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 560.68 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).