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

C21H21ClN2O5S — CID 142427746

IUPACmethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13(14-4-7-17(8-5-14)30(27,28)12-20(25)29-3)23-21(26)19-11-15-10-16(22)6-9-18(15)24(19)2/h4-11,13H,12H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyMVUXQRUVIQNHEW-CYBMUJFWSA-N
MW448.93 g/mol
LogP3.27
Rot. Bonds6

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

methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427746) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427746
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13(14-4-7-17(8-5-14)30(27,28)12-20(25)29-3)23-21(26)19-11-15-10-16(22)6-9-18(15)24(19)2/h4-11,13H,12H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyMVUXQRUVIQNHEW-CYBMUJFWSA-N
XLogP3.27
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427746) is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is COC(=O)CS(=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]sulfonylacetate?
The InChIKey is MVUXQRUVIQNHEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-13(14-4-7-17(8-5-14)30(27,28)12-20(25)29-3)23-21(26)19-11-15-10-16(22)6-9-18(15)24(19)2/h4-11,13H,12H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 448.93 g/mol, XLogP of 3.27, 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]sulfonylacetate is sourced from PubChem (CID 142427746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).