N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H29BrN4O5 — CID 3767476

IUPACN-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(CCc3ccccc3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C34H29BrN4O5/c1-43-29-16-13-23(20-30(29)44-2)19-27(36-32(40)24-11-7-4-8-12-24)33(41)38-37-31-26-21-25(35)14-15-28(26)39(34(31)42)18-17-22-9-5-3-6-10-22/h3-16,19-21,42H,17-18H2,1-2H3,(H,36,40)/b27-19?,38-37+
InChIKeyALISXADHEUTSIZ-OJGXMLNKSA-N
MW653.53 g/mol
LogP7.45
Rot. Bonds10

About N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3767476) has the molecular formula C34H29BrN4O5 and a molecular weight of 653.53 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3767476
Molecular FormulaC34H29BrN4O5
Molecular Weight653.53 g/mol
Exact Mass652.13
IUPAC NameN-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(CCc3ccccc3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C34H29BrN4O5/c1-43-29-16-13-23(20-30(29)44-2)19-27(36-32(40)24-11-7-4-8-12-24)33(41)38-37-31-26-21-25(35)14-15-28(26)39(34(31)42)18-17-22-9-5-3-6-10-22/h3-16,19-21,42H,17-18H2,1-2H3,(H,36,40)/b27-19?,38-37+
InChIKeyALISXADHEUTSIZ-OJGXMLNKSA-N
XLogP7.45
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.53
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3369228
N-[1-(3,4-dimethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3093261
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)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135419577
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-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-methoxybenzamide
CID 3838803
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135571514
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(CCc3ccccc3)c3ccc(Br)cc23)cc1OC.
What is the InChIKey of N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ALISXADHEUTSIZ-OJGXMLNKSA-N. The full InChI is InChI=1S/C34H29BrN4O5/c1-43-29-16-13-23(20-30(29)44-2)19-27(36-32(40)24-11-7-4-8-12-24)33(41)38-37-31-26-21-25(35)14-15-28(26)39(34(31)42)18-17-22-9-5-3-6-10-22/h3-16,19-21,42H,17-18H2,1-2H3,(H,36,40)/b27-19?,38-37+.
What are the key properties of N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 653.53 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3767476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).