2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine

C33H41N3O7S — CID 67691929

IUPAC2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(S(=O)(=O)N3CCOCC3)n(CCN(C)C)c3ccccc23)cc1
InChIInChI=1S/C33H41N3O7S/c1-34(2)17-18-36-30-8-6-5-7-29(30)32(33(36)44(37,38)35-19-21-41-22-20-35)31(25-9-13-27(14-10-25)42-23-39-3)26-11-15-28(16-12-26)43-24-40-4/h5-16,31H,17-24H2,1-4H3
InChIKeyXBMIWFYOYFCOHP-UHFFFAOYSA-N
MW623.77 g/mol
LogP4.37
Rot. Bonds14

About 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine

2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine (PubChem CID 67691929) has the molecular formula C33H41N3O7S and a molecular weight of 623.77 g/mol. Its IUPAC name is 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine
PubChem CID67691929
Molecular FormulaC33H41N3O7S
Molecular Weight623.77 g/mol
Exact Mass623.27
IUPAC Name2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(S(=O)(=O)N3CCOCC3)n(CCN(C)C)c3ccccc23)cc1
InChIInChI=1S/C33H41N3O7S/c1-34(2)17-18-36-30-8-6-5-7-29(30)32(33(36)44(37,38)35-19-21-41-22-20-35)31(25-9-13-27(14-10-25)42-23-39-3)26-11-15-28(16-12-26)43-24-40-4/h5-16,31H,17-24H2,1-4H3
InChIKeyXBMIWFYOYFCOHP-UHFFFAOYSA-N
XLogP4.37
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
CID 67595617
3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 67595046
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 67596232
3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 67595705
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 1-methylindole-3-carboxylate
CID 26971853
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
4-[4-(naphthalen-1-ylmethoxy)phenyl]sulfonylmorpholine
CID 7612861
[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2316835
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28562495
N-methyl-5-morpholin-4-ylsulfonyl-N-(2-phenoxyethyl)pyridin-1-ium-2-amine
CID 9113165
N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]-2-phenoxyethanamine
CID 18093981
N-ethyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]butan-1-amine
CID 55569720

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine (CID 67691929) is 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine is COCOc1ccc(C(c2ccc(OCOC)cc2)c2c(S(=O)(=O)N3CCOCC3)n(CCN(C)C)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine?
The InChIKey is XBMIWFYOYFCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7S/c1-34(2)17-18-36-30-8-6-5-7-29(30)32(33(36)44(37,38)35-19-21-41-22-20-35)31(25-9-13-27(14-10-25)42-23-39-3)26-11-15-28(16-12-26)43-24-40-4/h5-16,31H,17-24H2,1-4H3.
What are the key properties of 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine?
2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine has a molecular weight of 623.77 g/mol, XLogP of 4.37, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67691929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).