4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C₂₆H₂₉ClN₆O₆ — CID 129249445

About 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249445) has the molecular formula C₂₆H₂₉ClN₆O₆ and a molecular weight of 557.01 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• PubChem CID: 129249445
• Molecular Formula: C₂₆H₂₉ClN₆O₆
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.18
• IUPAC Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• SMILES: Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
• InChI: InChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(38)31-10-9-14(12-31)20-28-21-19(29(20)4)22(34)32(23(35)30(21)5)13-15-11-16-17(27)7-6-8-18(16)33(15)24(36)37/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,36,37)
• InChIKey: JVJYMWKLSQCHKD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249445) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

What is the SMILES notation for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The canonical SMILES for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C.

What is the InChIKey of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The InChIKey is JVJYMWKLSQCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(38)31-10-9-14(12-31)20-28-21-19(29(20)4)22(34)32(23(35)30(21)5)13-15-11-16-17(27)7-6-8-18(16)33(15)24(36)37/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,36,37).

What are the key properties of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 557.01 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129249445 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.