methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

C23H25ClN2O5S — CID 142427663

IUPACmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-13-10-19(24)18-12-21(26(4)20(18)11-13)22(27)25-14(2)16-6-8-17(9-7-16)32(29,30)15(3)23(28)31-5/h6-12,14-15H,1-5H3,(H,25,27)/t14-,15?/m1/s1
InChIKeyOLONXCPERZEYCI-GICMACPYSA-N
MW476.98 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (PubChem CID 142427663) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
PubChem CID142427663
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-13-10-19(24)18-12-21(26(4)20(18)11-13)22(27)25-14(2)16-6-8-17(9-7-16)32(29,30)15(3)23(28)31-5/h6-12,14-15H,1-5H3,(H,25,27)/t14-,15?/m1/s1
InChIKeyOLONXCPERZEYCI-GICMACPYSA-N
XLogP3.97
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.97
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-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (CID 142427663) is methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The InChIKey is OLONXCPERZEYCI-GICMACPYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-13-10-19(24)18-12-21(26(4)20(18)11-13)22(27)25-14(2)16-6-8-17(9-7-16)32(29,30)15(3)23(28)31-5/h6-12,14-15H,1-5H3,(H,25,27)/t14-,15?/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate has a molecular weight of 476.98 g/mol, XLogP of 3.97, 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-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 142427663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).