(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C28H23Cl2FN6O4 — CID 156656639

About (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656639) has the molecular formula C28H23Cl2FN6O4 and a molecular weight of 597.43 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656639
• Molecular Formula: C28H23Cl2FN6O4
• Molecular Weight: 597.43 g/mol
• Exact Mass: 596.11
• IUPAC Name: (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1nc(OCCF)ncc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O
• InChI: InChI=1S/C28H23Cl2FN6O4/c1-14(2)36-22-21(34-23(36)18-13-32-27(41-10-9-31)35-24(18)40-3)25(38)37(17-6-4-5-15(29)11-17)28(22)19-8-7-16(30)12-20(19)33-26(28)39/h4-8,11-14H,9-10H2,1-3H3,(H,33,39)/t28-/m0/s1
• InChIKey: IWOLWIPLCWFQJM-NDEPHWFRSA-N
• XLogP: 5.44
• TPSA: 111.47 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	597.43
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656639) is (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

What is the SMILES notation for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1nc(OCCF)ncc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O.

What is the InChIKey of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The InChIKey is IWOLWIPLCWFQJM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23Cl2FN6O4/c1-14(2)36-22-21(34-23(36)18-13-32-27(41-10-9-31)35-24(18)40-3)25(38)37(17-6-4-5-15(29)11-17)28(22)19-8-7-16(30)12-20(19)33-26(28)39/h4-8,11-14H,9-10H2,1-3H3,(H,33,39)/t28-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 597.43 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-(2-fluoroethoxy)-4-methoxypyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).