5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C31H28ClF2N5O4 — CID 159409630

About 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 159409630) has the molecular formula C31H28ClF2N5O4 and a molecular weight of 608.05 g/mol. Its IUPAC name is 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 159409630
• Molecular Formula: C31H28ClF2N5O4
• Molecular Weight: 608.05 g/mol
• Exact Mass: 607.18
• IUPAC Name: 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1cc(OCC(F)F)ncc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(C)ccc31)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C31H28ClF2N5O4/c1-15(2)38-27-26(37-28(38)19-13-35-25(12-23(19)42-5)43-14-24(33)34)29(40)39(22-11-18(32)8-7-17(22)4)31(27)20-9-6-16(3)10-21(20)36-30(31)41/h6-13,15,24H,14H2,1-5H3,(H,36,41)
• InChIKey: BWULENXEJLTDQI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The IUPAC name of 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 159409630) is 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

What is the SMILES notation for 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The canonical SMILES for 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1cc(OCC(F)F)ncc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(C)ccc31)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The InChIKey is BWULENXEJLTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N5O4/c1-15(2)38-27-26(37-28(38)19-13-35-25(12-23(19)42-5)43-14-24(33)34)29(40)39(22-11-18(32)8-7-17(22)4)31(27)20-9-6-16(3)10-21(20)36-30(31)41/h6-13,15,24H,14H2,1-5H3,(H,36,41).

What are the key properties of 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 608.05 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(5-chloro-2-methylphenyl)-2'-[6-(2,2-difluoroethoxy)-4-methoxy-3-pyridinyl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 159409630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).