1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile

C17H13ClN6O2 — CID 145335792

IUPAC1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
SMILESCn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C17H13ClN6O2/c1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h3-6,20H,8H2,1-2H3
InChIKeyWCGBCVKDKCDRIS-UHFFFAOYSA-N
MW368.78 g/mol
LogP1.49
Rot. Bonds2

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

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile (PubChem CID 145335792) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
PubChem CID145335792
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
SMILESCn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C17H13ClN6O2/c1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h3-6,20H,8H2,1-2H3
InChIKeyWCGBCVKDKCDRIS-UHFFFAOYSA-N
XLogP1.49
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250258
8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249381
8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249683
8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
CID 129249371
8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249509
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129250002
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 137365425
8-[(Z)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249661
ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
CID 145335965
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
CID 129249167

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile?
The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile (CID 145335792) is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile?
The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile is Cn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile?
The InChIKey is WCGBCVKDKCDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2/c1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h3-6,20H,8H2,1-2H3.
What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile?
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile has a molecular weight of 368.78 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile is sourced from PubChem (CID 145335792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).