1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide

C22H29N3O5S — CID 16618560

IUPAC1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCOc1ccc(CN(CC)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)cc1OC
InChIInChI=1S/C22H29N3O5S/c1-4-24(14-16-6-9-20(30-5-2)21(12-16)29-3)15-22(26)25-11-10-17-13-18(31(23,27)28)7-8-19(17)25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,23,27,28)
InChIKeyKPZOMIUFXGGCRM-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.15
Rot. Bonds9

About 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide

1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 16618560) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID16618560
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCOc1ccc(CN(CC)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)cc1OC
InChIInChI=1S/C22H29N3O5S/c1-4-24(14-16-6-9-20(30-5-2)21(12-16)29-3)15-22(26)25-11-10-17-13-18(31(23,27)28)7-8-19(17)25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,23,27,28)
InChIKeyKPZOMIUFXGGCRM-UHFFFAOYSA-N
XLogP2.15
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55628044
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16620430
1-(2-methoxyacetyl)-2,3-dihydroindole-5-sulfonamide
CID 60698789
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 18284239
1-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 43897410
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propan-1-one
CID 8515151
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
3-(4-methoxy-N-[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl]anilino)propanamide
CID 18207241
4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 2240654
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 20853452
1-[2-(2,4,5-trichlorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 27316873

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide (CID 16618560) is 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide is CCOc1ccc(CN(CC)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)cc1OC.
What is the InChIKey of 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is KPZOMIUFXGGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-24(14-16-6-9-20(30-5-2)21(12-16)29-3)15-22(26)25-11-10-17-13-18(31(23,27)28)7-8-19(17)25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,23,27,28).
What are the key properties of 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 16618560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).