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

C23H27ClN6O4 — CID 129269152

IUPACtert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate
SMILESCn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H27ClN6O4/c1-23(2,3)34-21(32)25-10-9-17-27-19-18(28(17)4)20(31)30(22(33)29(19)5)12-13-11-14-15(24)7-6-8-16(14)26-13/h6-8,11,26H,9-10,12H2,1-5H3,(H,25,32)
InChIKeyRSCZPGHPHUMUNH-UHFFFAOYSA-N
MW486.96 g/mol
LogP2.68
Rot. Bonds5

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

tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate (PubChem CID 129269152) has the molecular formula C23H27ClN6O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate
PubChem CID129269152
Molecular FormulaC23H27ClN6O4
Molecular Weight486.96 g/mol
Exact Mass486.18
IUPAC Nametert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate
SMILESCn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H27ClN6O4/c1-23(2,3)34-21(32)25-10-9-17-27-19-18(28(17)4)20(31)30(22(33)29(19)5)12-13-11-14-15(24)7-6-8-16(14)26-13/h6-8,11,26H,9-10,12H2,1-5H3,(H,25,32)
InChIKeyRSCZPGHPHUMUNH-UHFFFAOYSA-N
XLogP2.68
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate (CID 129269152) is tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate is Cn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate?
The InChIKey is RSCZPGHPHUMUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4/c1-23(2,3)34-21(32)25-10-9-17-27-19-18(28(17)4)20(31)30(22(33)29(19)5)12-13-11-14-15(24)7-6-8-16(14)26-13/h6-8,11,26H,9-10,12H2,1-5H3,(H,25,32).
What are the key properties of tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate has a molecular weight of 486.96 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]ethyl]carbamate is sourced from PubChem (CID 129269152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).