N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C31H34N4O7S — CID 46262042

IUPACN-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(CCNC(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C31H34N4O7S/c1-34(2)43(38,39)35-20-22(23-10-6-8-12-26(23)35)19-25(33-30(36)24-11-7-9-13-27(24)40-3)31(37)32-17-16-21-14-15-28(41-4)29(18-21)42-5/h6-15,18-20H,16-17H2,1-5H3,(H,32,37)(H,33,36)/b25-19-
InChIKeyYRIWAXVUHYMKRS-PLRJNAJWSA-N
MW606.70 g/mol
LogP3.45
Rot. Bonds12

About N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46262042) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46262042
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC NameN-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(CCNC(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C31H34N4O7S/c1-34(2)43(38,39)35-20-22(23-10-6-8-12-26(23)35)19-25(33-30(36)24-11-7-9-13-27(24)40-3)31(37)32-17-16-21-14-15-28(41-4)29(18-21)42-5/h6-15,18-20H,16-17H2,1-5H3,(H,32,37)(H,33,36)/b25-19-
InChIKeyYRIWAXVUHYMKRS-PLRJNAJWSA-N
XLogP3.45
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3615880
N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 71965047
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 4580393
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 3591559
N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3887374
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3517405
3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4873734
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262034
N-[(Z)-1-(1-ethylindol-3-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-methoxybenzamide
CID 46262149

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46262042) is N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccc(CCNC(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2OC)cc1OC.
What is the InChIKey of N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is YRIWAXVUHYMKRS-PLRJNAJWSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-34(2)43(38,39)35-20-22(23-10-6-8-12-26(23)35)19-25(33-30(36)24-11-7-9-13-27(24)40-3)31(37)32-17-16-21-14-15-28(41-4)29(18-21)42-5/h6-15,18-20H,16-17H2,1-5H3,(H,32,37)(H,33,36)/b25-19-.
What are the key properties of N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 606.70 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46262042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).