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

C25H29ClN2O5S — CID 142427827

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

2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427827) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
• PubChem CID: 142427827
• Molecular Formula: C25H29ClN2O5S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
• SMILES: Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(C)C)cc3)n(C)c2c1
• InChI: InChI=1S/C25H29ClN2O5S/c1-15(2)13-33-24(29)14-34(31,32)19-8-6-18(7-9-19)17(4)27-25(30)23-12-20-21(26)10-16(3)11-22(20)28(23)5/h6-12,15,17H,13-14H2,1-5H3,(H,27,30)/t17-/m1/s1
• InChIKey: MKLLTXMMPFKDCY-QGZVFWFLSA-N
• XLogP: 4.60
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?

The IUPAC name of 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427827) is 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

What is the SMILES notation for 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?

The canonical SMILES for 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(C)C)cc3)n(C)c2c1.

What is the InChIKey of 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?

The InChIKey is MKLLTXMMPFKDCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-15(2)13-33-24(29)14-34(31,32)19-8-6-18(7-9-19)17(4)27-25(30)23-12-20-21(26)10-16(3)11-22(20)28(23)5/h6-12,15,17H,13-14H2,1-5H3,(H,27,30)/t17-/m1/s1.

What are the key properties of 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?

2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 505.04 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).