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

C31H33ClN6O7 — CID 129250133

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

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129250133) has the molecular formula C31H33ClN6O7 and a molecular weight of 637.09 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-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]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• PubChem CID: 129250133
• Molecular Formula: C31H33ClN6O7
• Molecular Weight: 637.09 g/mol
• Exact Mass: 636.21
• IUPAC Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• SMILES: Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
• InChI: InChI=1S/C31H33ClN6O7/c1-31(2,3)45-28(40)33-22(17-44-16-18-10-7-6-8-11-18)25-34-26-24(35(25)4)27(39)37(29(41)36(26)5)15-19-14-20-21(32)12-9-13-23(20)38(19)30(42)43/h6-14,22H,15-17H2,1-5H3,(H,33,40)(H,42,43)
• InChIKey: XAVQFRPNWVFENF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 151.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.09
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-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]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129250133) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-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]-2-phenylmethoxyethyl]-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]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)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)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The InChIKey is XAVQFRPNWVFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O7/c1-31(2,3)45-28(40)33-22(17-44-16-18-10-7-6-8-11-18)25-34-26-24(35(25)4)27(39)37(29(41)36(26)5)15-19-14-20-21(32)12-9-13-23(20)38(19)30(42)43/h6-14,22H,15-17H2,1-5H3,(H,33,40)(H,42,43).

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

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 637.09 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).