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

C18H14ClF3N6O3 — CID 129249216

IUPACN-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide
SMILESCn1c(NC(=O)C(F)(F)F)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H14ClF3N6O3/c1-26-12-13(24-16(26)25-15(30)18(20,21)22)27(2)17(31)28(14(12)29)7-8-6-9-10(19)4-3-5-11(9)23-8/h3-6,23H,7H2,1-2H3,(H,24,25,30)
InChIKeyAACZDCUIFRMJMB-UHFFFAOYSA-N
MW454.80 g/mol
LogP2.12
Rot. Bonds3

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

N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 129249216) has the molecular formula C18H14ClF3N6O3 and a molecular weight of 454.80 g/mol. Its IUPAC name is N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide
PubChem CID129249216
Molecular FormulaC18H14ClF3N6O3
Molecular Weight454.80 g/mol
Exact Mass454.08
IUPAC NameN-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide
SMILESCn1c(NC(=O)C(F)(F)F)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H14ClF3N6O3/c1-26-12-13(24-16(26)25-15(30)18(20,21)22)27(2)17(31)28(14(12)29)7-8-6-9-10(19)4-3-5-11(9)23-8/h3-6,23H,7H2,1-2H3,(H,24,25,30)
InChIKeyAACZDCUIFRMJMB-UHFFFAOYSA-N
XLogP2.12
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.80
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide (CID 129249216) is N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide is Cn1c(NC(=O)C(F)(F)F)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AACZDCUIFRMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O3/c1-26-12-13(24-16(26)25-15(30)18(20,21)22)27(2)17(31)28(14(12)29)7-8-6-9-10(19)4-3-5-11(9)23-8/h3-6,23H,7H2,1-2H3,(H,24,25,30).
What are the key properties of N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide?
N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 454.80 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 129249216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).