methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

C22H23ClN2O5S — CID 142427896

IUPACmethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(15-5-8-18(9-6-15)31(28,29)14(2)22(27)30-4)24-21(26)20-12-16-11-17(23)7-10-19(16)25(20)3/h5-14H,1-4H3,(H,24,26)/t13-,14?/m1/s1
InChIKeyYKNVOYAGOFZGGI-KWCCSABGSA-N
MW462.96 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (PubChem CID 142427896) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
PubChem CID142427896
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(15-5-8-18(9-6-15)31(28,29)14(2)22(27)30-4)24-21(26)20-12-16-11-17(23)7-10-19(16)25(20)3/h5-14H,1-4H3,(H,24,26)/t13-,14?/m1/s1
InChIKeyYKNVOYAGOFZGGI-KWCCSABGSA-N
XLogP3.66
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (CID 142427896) is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The InChIKey is YKNVOYAGOFZGGI-KWCCSABGSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-13(15-5-8-18(9-6-15)31(28,29)14(2)22(27)30-4)24-21(26)20-12-16-11-17(23)7-10-19(16)25(20)3/h5-14H,1-4H3,(H,24,26)/t13-,14?/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate has a molecular weight of 462.96 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 142427896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).