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

C29H29ClN6O6 — CID 129249211

IUPACtert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C29H29ClN6O6/c1-29(2,3)42-28(40)36-18(14-19-20(30)8-7-9-21(19)36)15-35-24(37)22-23(34(5)27(35)39)32-26(33(22)4)31-17-12-10-16(11-13-17)25(38)41-6/h7-14H,15H2,1-6H3,(H,31,32)
InChIKeyUIJWQZXTEGEWCF-UHFFFAOYSA-N
MW593.04 g/mol
LogP4.40
Rot. Bonds5

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

tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249211) has the molecular formula C29H29ClN6O6 and a molecular weight of 593.04 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129249211
Molecular FormulaC29H29ClN6O6
Molecular Weight593.04 g/mol
Exact Mass592.18
IUPAC Nametert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C29H29ClN6O6/c1-29(2,3)42-28(40)36-18(14-19-20(30)8-7-9-21(19)36)15-35-24(37)22-23(34(5)27(35)39)32-26(33(22)4)31-17-12-10-16(11-13-17)25(38)41-6/h7-14H,15H2,1-6H3,(H,31,32)
InChIKeyUIJWQZXTEGEWCF-UHFFFAOYSA-N
XLogP4.40
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249211) is tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is COC(=O)c1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)cc1.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is UIJWQZXTEGEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O6/c1-29(2,3)42-28(40)36-18(14-19-20(30)8-7-9-21(19)36)15-35-24(37)22-23(34(5)27(35)39)32-26(33(22)4)31-17-12-10-16(11-13-17)25(38)41-6/h7-14H,15H2,1-6H3,(H,31,32).
What are the key properties of tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 593.04 g/mol, XLogP of 4.40, 5 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-[[8-(4-methoxycarbonylanilino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).