2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

C28H29Cl2N5O5S — CID 68585026

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68585026) has the molecular formula C28H29Cl2N5O5S and a molecular weight of 618.54 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 68585026
• Molecular Formula: C28H29Cl2N5O5S
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.13
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cnc(N3CCOCC3)cn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H29Cl2N5O5S/c1-28(2,3)26(27(36)37)35(41(38,39)22-14-19(29)13-20(30)15-22)21-4-5-23-18(12-21)6-7-34(23)25-17-31-24(16-32-25)33-8-10-40-11-9-33/h4-7,12-17,26H,8-11H2,1-3H3,(H,36,37)
• InChIKey: GTAFCCMPANUWLH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68585026) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cnc(N3CCOCC3)cn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is GTAFCCMPANUWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5S/c1-28(2,3)26(27(36)37)35(41(38,39)22-14-19(29)13-20(30)15-22)21-4-5-23-18(12-21)6-7-34(23)25-17-31-24(16-32-25)33-8-10-40-11-9-33/h4-7,12-17,26H,8-11H2,1-3H3,(H,36,37).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 618.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(5-morpholin-4-ylpyrazin-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68585026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).