tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate

C26H26Cl2N4O5S — CID 59335034

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate (PubChem CID 59335034) has the molecular formula C26H26Cl2N4O5S and a molecular weight of 577.49 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate
• PubChem CID: 59335034
• Molecular Formula: C26H26Cl2N4O5S
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.10
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(c1)CCN2C(=O)Nc1ccncc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H26Cl2N4O5S/c1-26(2,3)37-24(33)16-32(38(35,36)22-14-18(27)13-19(28)15-22)21-4-5-23-17(12-21)8-11-31(23)25(34)30-20-6-9-29-10-7-20/h4-7,9-10,12-15H,8,11,16H2,1-3H3,(H,29,30,34)
• InChIKey: XFSHXYWFAQIZHY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate (CID 59335034) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(c1)CCN2C(=O)Nc1ccncc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate?

The InChIKey is XFSHXYWFAQIZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O5S/c1-26(2,3)37-24(33)16-32(38(35,36)22-14-18(27)13-19(28)15-22)21-4-5-23-17(12-21)8-11-31(23)25(34)30-20-6-9-29-10-7-20/h4-7,9-10,12-15H,8,11,16H2,1-3H3,(H,29,30,34).

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate has a molecular weight of 577.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate is sourced from PubChem (CID 59335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).