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

C35H41ClN6O7 — CID 129249275

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249275) has the molecular formula C35H41ClN6O7 and a molecular weight of 693.20 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249275
• Molecular Formula: C35H41ClN6O7
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.27
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C35H41ClN6O7/c1-34(2,3)48-31(44)37-25(20-47-19-21-13-10-9-11-14-21)28-38-29-27(39(28)7)30(43)41(32(45)40(29)8)18-22-17-23-24(36)15-12-16-26(23)42(22)33(46)49-35(4,5)6/h9-17,25H,18-20H2,1-8H3,(H,37,44)
• InChIKey: PILYNXBVRLVESU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249275) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is PILYNXBVRLVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O7/c1-34(2,3)48-31(44)37-25(20-47-19-21-13-10-9-11-14-21)28-38-29-27(39(28)7)30(43)41(32(45)40(29)8)18-22-17-23-24(36)15-12-16-26(23)42(22)33(46)49-35(4,5)6/h9-17,25H,18-20H2,1-8H3,(H,37,44).

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 693.20 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).