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

C29H31ClN6O4 — CID 129269780

IUPACtert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate
SMILESCn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C29H31ClN6O4/c1-29(2,3)40-27(38)32-22(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(37)36(28(39)35(25)5)16-18-15-19-20(30)12-9-13-21(19)31-18/h6-13,15,22,31H,14,16H2,1-5H3,(H,32,38)
InChIKeyJYWIMXRXPOGGCI-UHFFFAOYSA-N
MW563.06 g/mol
LogP4.43
Rot. Bonds6

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

tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate (PubChem CID 129269780) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate
PubChem CID129269780
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC Nametert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate
SMILESCn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C29H31ClN6O4/c1-29(2,3)40-27(38)32-22(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(37)36(28(39)35(25)5)16-18-15-19-20(30)12-9-13-21(19)31-18/h6-13,15,22,31H,14,16H2,1-5H3,(H,32,38)
InChIKeyJYWIMXRXPOGGCI-UHFFFAOYSA-N
XLogP4.43
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate (CID 129269780) is tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate is Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate?
The InChIKey is JYWIMXRXPOGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-29(2,3)40-27(38)32-22(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(37)36(28(39)35(25)5)16-18-15-19-20(30)12-9-13-21(19)31-18/h6-13,15,22,31H,14,16H2,1-5H3,(H,32,38).
What are the key properties of tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate has a molecular weight of 563.06 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 129269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).