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

C21H21ClN2O5S — CID 142427688

IUPAC2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
InChIKeyMXRWTVZOWMKPDE-CYBMUJFWSA-N
MW448.93 g/mol
LogP3.49
Rot. Bonds6

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

2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (PubChem CID 142427688) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
PubChem CID142427688
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
InChIKeyMXRWTVZOWMKPDE-CYBMUJFWSA-N
XLogP3.49
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (CID 142427688) is 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The InChIKey is MXRWTVZOWMKPDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid has a molecular weight of 448.93 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 142427688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).