N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

C29H29N5O3 — CID 135419577

IUPACN-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1
InChIInChI=1S/C29H29N5O3/c1-4-34(5-2)22-17-15-20(16-18-22)19-24(30-27(35)21-11-7-6-8-12-21)28(36)32-31-26-23-13-9-10-14-25(23)33(3)29(26)37/h6-19,37H,4-5H2,1-3H3,(H,30,35)/b24-19+,32-31+
InChIKeyADHLHLVMOXRSAL-GGOHEKFOSA-N
MW495.58 g/mol
LogP5.81
Rot. Bonds8

About N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135419577) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135419577
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC NameN-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1
InChIInChI=1S/C29H29N5O3/c1-4-34(5-2)22-17-15-20(16-18-22)19-24(30-27(35)21-11-7-6-8-12-21)28(36)32-31-26-23-13-9-10-14-25(23)33(3)29(26)37/h6-19,37H,4-5H2,1-3H3,(H,30,35)/b24-19+,32-31+
InChIKeyADHLHLVMOXRSAL-GGOHEKFOSA-N
XLogP5.81
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 1366686
N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135936687
N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135506067
N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3817377
N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135506019
N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3767476
N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129438554
N-[3-[(2-hydroxy-7-methyl-1H-indol-3-yl)diazenyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 5029156
2-anilino-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 135951883
N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide
CID 46502615
N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3093261
N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3729136

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135419577) is N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1.
What is the InChIKey of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ADHLHLVMOXRSAL-GGOHEKFOSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-34(5-2)22-17-15-20(16-18-22)19-24(30-27(35)21-11-7-6-8-12-21)28(36)32-31-26-23-13-9-10-14-25(23)33(3)29(26)37/h6-19,37H,4-5H2,1-3H3,(H,30,35)/b24-19+,32-31+.
What are the key properties of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135419577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).