[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate

C30H37ClN2O8S — CID 142427710

About [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate

[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate (PubChem CID 142427710) has the molecular formula C30H37ClN2O8S and a molecular weight of 621.15 g/mol. Its IUPAC name is [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
• PubChem CID: 142427710
• Molecular Formula: C30H37ClN2O8S
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.20
• IUPAC Name: [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
• SMILES: Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(CO)COC(=O)C(C)(C)C)cc3)n(C)c2c1
• InChI: InChI=1S/C30H37ClN2O8S/c1-18-11-24(31)23-13-26(33(6)25(23)12-18)28(36)32-19(2)21-7-9-22(10-8-21)42(38,39)17-27(35)40-15-20(14-34)16-41-29(37)30(3,4)5/h7-13,19-20,34H,14-17H2,1-6H3,(H,32,36)/t19-,20?/m1/s1
• InChIKey: HAKSNRJXMOGMDS-FIWHBWSRSA-N
• XLogP: 4.15
• TPSA: 141.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate (CID 142427710) is [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(CO)COC(=O)C(C)(C)C)cc3)n(C)c2c1.

What is the InChIKey of [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate?

The InChIKey is HAKSNRJXMOGMDS-FIWHBWSRSA-N. The full InChI is InChI=1S/C30H37ClN2O8S/c1-18-11-24(31)23-13-26(33(6)25(23)12-18)28(36)32-19(2)21-7-9-22(10-8-21)42(38,39)17-27(35)40-15-20(14-34)16-41-29(37)30(3,4)5/h7-13,19-20,34H,14-17H2,1-6H3,(H,32,36)/t19-,20?/m1/s1.

What are the key properties of [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate?

[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate has a molecular weight of 621.15 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142427710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).