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

C25H29ClN6O4 — CID 129250191

IUPACtert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H29ClN6O4/c1-25(2,3)36-24(35)31-10-9-14(12-31)20-28-21-19(29(20)4)22(33)32(23(34)30(21)5)13-15-11-16-17(26)7-6-8-18(16)27-15/h6-8,11,14,27H,9-10,12-13H2,1-5H3
InChIKeyAYPSWXNOJZXMNY-UHFFFAOYSA-N
MW513.00 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 129250191) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate
PubChem CID129250191
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Nametert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H29ClN6O4/c1-25(2,3)36-24(35)31-10-9-14(12-31)20-28-21-19(29(20)4)22(33)32(23(34)30(21)5)13-15-11-16-17(26)7-6-8-18(16)27-15/h6-8,11,14,27H,9-10,12-13H2,1-5H3
InChIKeyAYPSWXNOJZXMNY-UHFFFAOYSA-N
XLogP3.34
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate (CID 129250191) is tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate is Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is AYPSWXNOJZXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-25(2,3)36-24(35)31-10-9-14(12-31)20-28-21-19(29(20)4)22(33)32(23(34)30(21)5)13-15-11-16-17(26)7-6-8-18(16)27-15/h6-8,11,14,27H,9-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 513.00 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129250191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).