N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

C26H22N4O5 — CID 3093261

IUPACN-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C26H22N4O5/c1-34-21-13-12-16(15-22(21)35-2)14-20(28-24(31)17-8-4-3-5-9-17)25(32)30-29-23-18-10-6-7-11-19(18)27-26(23)33/h3-15,27,33H,1-2H3,(H,28,31)/b20-14?,30-29+
InChIKeySHJWVSLDLFUGTA-JGJSGZTBSA-N
MW470.49 g/mol
LogP4.97
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3093261) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3093261
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C26H22N4O5/c1-34-21-13-12-16(15-22(21)35-2)14-20(28-24(31)17-8-4-3-5-9-17)25(32)30-29-23-18-10-6-7-11-19(18)27-26(23)33/h3-15,27,33H,1-2H3,(H,28,31)/b20-14?,30-29+
InChIKeySHJWVSLDLFUGTA-JGJSGZTBSA-N
XLogP4.97
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3369228
N-[3-[(2-hydroxy-7-methyl-1H-indol-3-yl)diazenyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 5029156
N-[3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3726283
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-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135905087
N-[(E)-1-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)ethenyl]benzamide
CID 5334230
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135504324
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135547272
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3093261) is N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SHJWVSLDLFUGTA-JGJSGZTBSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-34-21-13-12-16(15-22(21)35-2)14-20(28-24(31)17-8-4-3-5-9-17)25(32)30-29-23-18-10-6-7-11-19(18)27-26(23)33/h3-15,27,33H,1-2H3,(H,28,31)/b20-14?,30-29+.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 470.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).