(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide

C29H30N2O5S — CID 44764719

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C29H30N2O5S/c1-21-9-13-24(14-10-21)37(33,34)31-20-23(25-7-5-6-8-26(25)31)12-16-29(32)30(2)18-17-22-11-15-27(35-3)28(19-22)36-4/h5-16,19-20H,17-18H2,1-4H3/b16-12+
InChIKeyBODXDKGVWSTEGA-FOWTUZBSSA-N
MW518.64 g/mol
LogP4.92
Rot. Bonds9

About (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide (PubChem CID 44764719) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
PubChem CID44764719
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C29H30N2O5S/c1-21-9-13-24(14-10-21)37(33,34)31-20-23(25-7-5-6-8-26(25)31)12-16-29(32)30(2)18-17-22-11-15-27(35-3)28(19-22)36-4/h5-16,19-20H,17-18H2,1-4H3/b16-12+
InChIKeyBODXDKGVWSTEGA-FOWTUZBSSA-N
XLogP4.92
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
MS-245
CID 6918542
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
Substituted phenylsulfonyltryptamine, 11l
CID 23655467
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
{2-[5-Methoxy-1-(naphthalene-1-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 10319296
1-(3,4-Dimethoxy-benzenesulfonyl)-3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole
CID 11524473
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide (CID 44764719) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide is COc1ccc(CCN(C)C(=O)/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide?
The InChIKey is BODXDKGVWSTEGA-FOWTUZBSSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-21-9-13-24(14-10-21)37(33,34)31-20-23(25-7-5-6-8-26(25)31)12-16-29(32)30(2)18-17-22-11-15-27(35-3)28(19-22)36-4/h5-16,19-20H,17-18H2,1-4H3/b16-12+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide has a molecular weight of 518.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide is sourced from PubChem (CID 44764719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).