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

C24H26ClN5O6 — CID 129251866

IUPACtert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C24H26ClN5O6/c1-24(2,3)36-23(34)30-13(10-14-15(25)8-7-9-16(14)30)12-29-21(32)19-20(28(5)22(29)33)26-17(27(19)4)11-18(31)35-6/h7-10H,11-12H2,1-6H3
InChIKeyIZVKYJSCTPODIP-UHFFFAOYSA-N
MW515.95 g/mol
LogP2.59
Rot. Bonds4

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

tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129251866) has the molecular formula C24H26ClN5O6 and a molecular weight of 515.95 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129251866
Molecular FormulaC24H26ClN5O6
Molecular Weight515.95 g/mol
Exact Mass515.16
IUPAC Nametert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C24H26ClN5O6/c1-24(2,3)36-23(34)30-13(10-14-15(25)8-7-9-16(14)30)12-29-21(32)19-20(28(5)22(29)33)26-17(27(19)4)11-18(31)35-6/h7-10H,11-12H2,1-6H3
InChIKeyIZVKYJSCTPODIP-UHFFFAOYSA-N
XLogP2.59
TPSA119.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129251866) is tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is COC(=O)Cc1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is IZVKYJSCTPODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O6/c1-24(2,3)36-23(34)30-13(10-14-15(25)8-7-9-16(14)30)12-29-21(32)19-20(28(5)22(29)33)26-17(27(19)4)11-18(31)35-6/h7-10H,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 515.95 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-(2-methoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).