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

C38H30N4O4S — CID 19315799

IUPACN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H30N4O4S/c43-36(40-28-18-20-31(21-19-28)46-30-13-5-2-6-14-30)25-47-32-15-9-12-29(23-32)41-38(45)35(42-37(44)26-10-3-1-4-11-26)22-27-24-39-34-17-8-7-16-33(27)34/h1-24,39H,25H2,(H,40,43)(H,41,45)(H,42,44)/b35-22-
InChIKeyMZBGIXNTDFBMPU-QHDYCIAZSA-N
MW638.75 g/mol
LogP8.10
Rot. Bonds11

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

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19315799) has the molecular formula C38H30N4O4S and a molecular weight of 638.75 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19315799
Molecular FormulaC38H30N4O4S
Molecular Weight638.75 g/mol
Exact Mass638.20
IUPAC NameN-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H30N4O4S/c43-36(40-28-18-20-31(21-19-28)46-30-13-5-2-6-14-30)25-47-32-15-9-12-29(23-32)41-38(45)35(42-37(44)26-10-3-1-4-11-26)22-27-24-39-34-17-8-7-16-33(27)34/h1-24,39H,25H2,(H,40,43)(H,41,45)(H,42,44)/b35-22-
InChIKeyMZBGIXNTDFBMPU-QHDYCIAZSA-N
XLogP8.10
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059467
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
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-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314647
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-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is MZBGIXNTDFBMPU-QHDYCIAZSA-N. The full InChI is InChI=1S/C38H30N4O4S/c43-36(40-28-18-20-31(21-19-28)46-30-13-5-2-6-14-30)25-47-32-15-9-12-29(23-32)41-38(45)35(42-37(44)26-10-3-1-4-11-26)22-27-24-39-34-17-8-7-16-33(27)34/h1-24,39H,25H2,(H,40,43)(H,41,45)(H,42,44)/b35-22-.
What are the key properties of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 638.75 g/mol, XLogP of 8.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).