2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid

C21H20Cl2N2O5S — CID 155560173

About 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid

2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (PubChem CID 155560173) has the molecular formula C21H20Cl2N2O5S and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
• PubChem CID: 155560173
• Molecular Formula: C21H20Cl2N2O5S
• Molecular Weight: 483.37 g/mol
• Exact Mass: 482.05
• IUPAC Name: 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
• SMILES: Cc1cc2c(cc(C(=O)N[C@@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
• InChI: InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m0/s1
• InChIKey: IUFOKLVYFIFZOB-LBPRGKRZSA-N
• XLogP: 4.14
• TPSA: 105.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?

The IUPAC name of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (CID 155560173) is 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.

What is the SMILES notation for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?

The canonical SMILES for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is Cc1cc2c(cc(C(=O)N[C@@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl.

What is the InChIKey of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?

The InChIKey is IUFOKLVYFIFZOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m0/s1.

What are the key properties of 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?

2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid has a molecular weight of 483.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 155560173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).