butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C38H36N4O5S — CID 19315744

IUPACbutyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C38H36N4O5S/c1-3-4-21-47-38(46)27-17-19-29(20-18-27)40-35(43)25(2)48-31-14-10-13-30(23-31)41-37(45)34(42-36(44)26-11-6-5-7-12-26)22-28-24-39-33-16-9-8-15-32(28)33/h5-20,22-25,39H,3-4,21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/b34-22-
InChIKeyCXZQSLBLWCGJRB-VQNDASPWSA-N
MW660.80 g/mol
LogP7.65
Rot. Bonds13

About butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 19315744) has the molecular formula C38H36N4O5S and a molecular weight of 660.80 g/mol. Its IUPAC name is butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID19315744
Molecular FormulaC38H36N4O5S
Molecular Weight660.80 g/mol
Exact Mass660.24
IUPAC Namebutyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C38H36N4O5S/c1-3-4-21-47-38(46)27-17-19-29(20-18-27)40-35(43)25(2)48-31-14-10-13-30(23-31)41-37(45)34(42-36(44)26-11-6-5-7-12-26)22-28-24-39-33-16-9-8-15-32(28)33/h5-20,22-25,39H,3-4,21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/b34-22-
InChIKeyCXZQSLBLWCGJRB-VQNDASPWSA-N
XLogP7.65
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

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-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315872
3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19315732
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
5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19315729
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315864
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385455
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
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
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385245
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321650

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 19315744) is butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is CXZQSLBLWCGJRB-VQNDASPWSA-N. The full InChI is InChI=1S/C38H36N4O5S/c1-3-4-21-47-38(46)27-17-19-29(20-18-27)40-35(43)25(2)48-31-14-10-13-30(23-31)41-37(45)34(42-36(44)26-11-6-5-7-12-26)22-28-24-39-33-16-9-8-15-32(28)33/h5-20,22-25,39H,3-4,21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/b34-22-.
What are the key properties of butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 660.80 g/mol, XLogP of 7.65, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 19315744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).