5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid

C21H23ClN2O5S — CID 142427762

IUPAC5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid
SMILESCCc1ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc1.Cn1c(C(N)=O)cc2cc(Cl)ccc21
InChIInChI=1S/C11H14O4S.C10H9ClN2O/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13;1-13-8-3-2-7(11)4-6(8)5-9(13)10(12)14/h4-8H,3H2,1-2H3,(H,12,13);2-5H,1H3,(H2,12,14)/t8-;/m0./s1
InChIKeySJOLFGRUNQMWRM-QRPNPIFTSA-N
MW450.94 g/mol
LogP3.43
Rot. Bonds5

About 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid

5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid (PubChem CID 142427762) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid
PubChem CID142427762
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid
SMILESCCc1ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc1.Cn1c(C(N)=O)cc2cc(Cl)ccc21
InChIInChI=1S/C11H14O4S.C10H9ClN2O/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13;1-13-8-3-2-7(11)4-6(8)5-9(13)10(12)14/h4-8H,3H2,1-2H3,(H,12,13);2-5H,1H3,(H2,12,14)/t8-;/m0./s1
InChIKeySJOLFGRUNQMWRM-QRPNPIFTSA-N
XLogP3.43
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid?
The IUPAC name of 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid (CID 142427762) is 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid is CCc1ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc1.Cn1c(C(N)=O)cc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid?
The InChIKey is SJOLFGRUNQMWRM-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14O4S.C10H9ClN2O/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13;1-13-8-3-2-7(11)4-6(8)5-9(13)10(12)14/h4-8H,3H2,1-2H3,(H,12,13);2-5H,1H3,(H2,12,14)/t8-;/m0./s1.
What are the key properties of 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid?
5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid has a molecular weight of 450.94 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylindole-2-carboxamide;(2S)-2-(4-ethylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 142427762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).