ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate

C18H18N2O4S — CID 3604734

IUPACethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C18H18N2O4S/c1-3-24-18(21)16-11-13-5-4-6-15(17(13)19-16)20-25(22,23)14-9-7-12(2)8-10-14/h4-11,19-20H,3H2,1-2H3
InChIKeyDAGBXAKUNNBGTJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.45
Rot. Bonds5

About ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate

ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate (PubChem CID 3604734) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
PubChem CID3604734
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C18H18N2O4S/c1-3-24-18(21)16-11-13-5-4-6-15(17(13)19-16)20-25(22,23)14-9-7-12(2)8-10-14/h4-11,19-20H,3H2,1-2H3
InChIKeyDAGBXAKUNNBGTJ-UHFFFAOYSA-N
XLogP3.45
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate (CID 3604734) is ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2[nH]1.
What is the InChIKey of ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
The InChIKey is DAGBXAKUNNBGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-24-18(21)16-11-13-5-4-6-15(17(13)19-16)20-25(22,23)14-9-7-12(2)8-10-14/h4-11,19-20H,3H2,1-2H3.
What are the key properties of ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate?
ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3604734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).