2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide

C22H27N3O3S — CID 54134165

IUPAC2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C=Cc2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-25(2)12-10-19-16-23-22-9-6-17(14-21(19)22)11-13-29(26,27)24-15-18-4-7-20(28-3)8-5-18/h4-9,11,13-14,16,23-24H,10,12,15H2,1-3H3
InChIKeyNWMLACRNVFDDQD-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.37
Rot. Bonds9

About 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide

2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide (PubChem CID 54134165) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide
PubChem CID54134165
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C=Cc2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-25(2)12-10-19-16-23-22-9-6-17(14-21(19)22)11-13-29(26,27)24-15-18-4-7-20(28-3)8-5-18/h4-9,11,13-14,16,23-24H,10,12,15H2,1-3H3
InChIKeyNWMLACRNVFDDQD-UHFFFAOYSA-N
XLogP3.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 69189057
2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 19042892
N-[[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 19023013
N-[(Z)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]acetamide
CID 70858282
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24802109
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrate;hydrochloride
CID 71311787
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274281
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
2-[4-(acetamidomethyl)phenyl]-N-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]acetamide
CID 14180996
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide (CID 54134165) is 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide is COc1ccc(CNS(=O)(=O)C=Cc2ccc3[nH]cc(CCN(C)C)c3c2)cc1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide?
The InChIKey is NWMLACRNVFDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25(2)12-10-19-16-23-22-9-6-17(14-21(19)22)11-13-29(26,27)24-15-18-4-7-20(28-3)8-5-18/h4-9,11,13-14,16,23-24H,10,12,15H2,1-3H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide?
2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]ethenesulfonamide is sourced from PubChem (CID 54134165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).