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

C₂₅H₂₉ClN₆O₆ — CID 129249344

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

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249344) has the molecular formula C₂₅H₂₉ClN₆O₆ and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-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)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• PubChem CID: 129249344
• Molecular Formula: C₂₅H₂₉ClN₆O₆
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• SMILES: CC(CNC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)O)c(=O)n2C)n1C
• InChI: InChI=1S/C25H29ClN6O6/c1-13(11-27-22(34)38-25(2,3)4)19-28-20-18(29(19)5)21(33)31(23(35)30(20)6)12-14-10-15-16(26)8-7-9-17(15)32(14)24(36)37/h7-10,13H,11-12H2,1-6H3,(H,27,34)(H,36,37)
• InChIKey: HFWRPDQBNMEMOI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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)oxycarbonylamino]propan-2-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)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249344) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-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)oxycarbonylamino]propan-2-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)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is CC(CNC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)O)c(=O)n2C)n1C.

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

The InChIKey is HFWRPDQBNMEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O6/c1-13(11-27-22(34)38-25(2,3)4)19-28-20-18(29(19)5)21(33)31(23(35)30(20)6)12-14-10-15-16(26)8-7-9-17(15)32(14)24(36)37/h7-10,13H,11-12H2,1-6H3,(H,27,34)(H,36,37).

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

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 545.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 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)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129249344 — identifiers, structure, computed properties (public domain)

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