N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C33H27ClN4O3S — CID 19315682

IUPACN-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C33H27ClN4O3S/c1-21(31(39)36-25-12-7-11-24(34)18-25)42-27-14-8-13-26(19-27)37-33(41)30(38-32(40)22-9-3-2-4-10-22)17-23-20-35-29-16-6-5-15-28(23)29/h2-21,35H,1H3,(H,36,39)(H,37,41)(H,38,40)/b30-17-
InChIKeyMIKSVWKBNUMBID-LQNQUEJISA-N
MW595.12 g/mol
LogP7.35
Rot. Bonds9

About N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315682) has the molecular formula C33H27ClN4O3S and a molecular weight of 595.12 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19315682
Molecular FormulaC33H27ClN4O3S
Molecular Weight595.12 g/mol
Exact Mass594.15
IUPAC NameN-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C33H27ClN4O3S/c1-21(31(39)36-25-12-7-11-24(34)18-25)42-27-14-8-13-26(19-27)37-33(41)30(38-32(40)22-9-3-2-4-10-22)17-23-20-35-29-16-6-5-15-28(23)29/h2-21,35H,1H3,(H,36,39)(H,37,41)(H,38,40)/b30-17-
InChIKeyMIKSVWKBNUMBID-LQNQUEJISA-N
XLogP7.35
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19315732
5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19315729
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315701
N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315708
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)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321621
butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19315744
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 99130048
N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311372
N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315830
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054799

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315682) is N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MIKSVWKBNUMBID-LQNQUEJISA-N. The full InChI is InChI=1S/C33H27ClN4O3S/c1-21(31(39)36-25-12-7-11-24(34)18-25)42-27-14-8-13-26(19-27)37-33(41)30(38-32(40)22-9-3-2-4-10-22)17-23-20-35-29-16-6-5-15-28(23)29/h2-21,35H,1H3,(H,36,39)(H,37,41)(H,38,40)/b30-17-.
What are the key properties of N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.12 g/mol, XLogP of 7.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).