6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione

C28H22Cl2N4O4 — CID 129120359

About 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione

6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione (PubChem CID 129120359) has the molecular formula C28H22Cl2N4O4 and a molecular weight of 549.41 g/mol. Its IUPAC name is 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione.

Molecular Properties

• Compound Name: 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
• PubChem CID: 129120359
• Molecular Formula: C28H22Cl2N4O4
• Molecular Weight: 549.41 g/mol
• Exact Mass: 548.10
• IUPAC Name: 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
• SMILES: COc1ccccc1-n1nc2c(c1C(C)C)C1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1O)C2=O
• InChI: InChI=1S/C28H22Cl2N4O4/c1-14(2)25-23-24(32-34(25)19-6-4-5-7-22(19)38-3)26(36)33(20-13-16(30)9-11-21(20)35)28(23)17-10-8-15(29)12-18(17)31-27(28)37/h4-14,35H,1-3H3,(H,31,37)
• InChIKey: BEIWEIAOPZKHTM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?

The IUPAC name of 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione (CID 129120359) is 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione.

What is the SMILES notation for 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?

The canonical SMILES for 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione is COc1ccccc1-n1nc2c(c1C(C)C)C1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1O)C2=O.

What is the InChIKey of 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?

The InChIKey is BEIWEIAOPZKHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O4/c1-14(2)25-23-24(32-34(25)19-6-4-5-7-22(19)38-3)26(36)33(20-13-16(30)9-11-21(20)35)28(23)17-10-8-15(29)12-18(17)31-27(28)37/h4-14,35H,1-3H3,(H,31,37).

What are the key properties of 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?

6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione has a molecular weight of 549.41 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione is sourced from PubChem (CID 129120359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).