ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate

C22H24N2O5S — CID 5019895

IUPACethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)CCn2cc(C)c3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C22H24N2O5S/c1-4-29-22(26)17-8-7-9-18(14-17)24(30(3,27)28)21(25)12-13-23-15-16(2)19-10-5-6-11-20(19)23/h5-11,14-15H,4,12-13H2,1-3H3
InChIKeyAQMMSYANWQRUFQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.51
Rot. Bonds7

About ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate

ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate (PubChem CID 5019895) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
PubChem CID5019895
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)CCn2cc(C)c3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C22H24N2O5S/c1-4-29-22(26)17-8-7-9-18(14-17)24(30(3,27)28)21(25)12-13-23-15-16(2)19-10-5-6-11-20(19)23/h5-11,14-15H,4,12-13H2,1-3H3
InChIKeyAQMMSYANWQRUFQ-UHFFFAOYSA-N
XLogP3.51
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 3-[[2-(2-methoxyphenyl)acetyl]-methylsulfonylamino]benzoate
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ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
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ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 127243598
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423
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CID 90852450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate (CID 5019895) is ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate is CCOC(=O)c1cccc(N(C(=O)CCn2cc(C)c3ccccc32)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate?
The InChIKey is AQMMSYANWQRUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-29-22(26)17-8-7-9-18(14-17)24(30(3,27)28)21(25)12-13-23-15-16(2)19-10-5-6-11-20(19)23/h5-11,14-15H,4,12-13H2,1-3H3.
What are the key properties of ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate?
ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 5019895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).