ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide

C23H26N2O6S — CID 172685117

IUPACethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
SMILESCCS(=O)(=O)O.COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20N2O3.C2H6O3S/c1-14-17(13-20(22)24)18-12-16(26-2)9-10-19(18)23(14)21(25)11-8-15-6-4-3-5-7-15;1-2-6(3,4)5/h3-12H,13H2,1-2H3,(H2,22,24);2H2,1H3,(H,3,4,5)/b11-8+;
InChIKeyAXVSAYPVNDLFOI-YGCVIUNWSA-N
MW458.54 g/mol
LogP3.23
Rot. Bonds6

About ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide

ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide (PubChem CID 172685117) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide.

Molecular Properties

Compound Nameethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
PubChem CID172685117
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
SMILESCCS(=O)(=O)O.COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20N2O3.C2H6O3S/c1-14-17(13-20(22)24)18-12-16(26-2)9-10-19(18)23(14)21(25)11-8-15-6-4-3-5-7-15;1-2-6(3,4)5/h3-12H,13H2,1-2H3,(H2,22,24);2H2,1H3,(H,3,4,5)/b11-8+;
InChIKeyAXVSAYPVNDLFOI-YGCVIUNWSA-N
XLogP3.23
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
CID 54554197
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956
2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 69485733
2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 24860466
2-[1-[[2-[9-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]nonoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 24860468
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
CID 89057186

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide?
The IUPAC name of ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide (CID 172685117) is ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide.
What is the SMILES notation for ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide?
The canonical SMILES for ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide is CCS(=O)(=O)O.COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)/C=C/c1ccccc1.
What is the InChIKey of ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide?
The InChIKey is AXVSAYPVNDLFOI-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H20N2O3.C2H6O3S/c1-14-17(13-20(22)24)18-12-16(26-2)9-10-19(18)23(14)21(25)11-8-15-6-4-3-5-7-15;1-2-6(3,4)5/h3-12H,13H2,1-2H3,(H2,22,24);2H2,1H3,(H,3,4,5)/b11-8+;.
What are the key properties of ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide?
ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide is sourced from PubChem (CID 172685117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).