2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one

C15H14N6O — CID 167966256

IUPAC2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one
SMILESCn1cnc2nc(NCc3cccc4[nH]ccc34)[nH]c(=O)c21
InChIInChI=1S/C15H14N6O/c1-21-8-18-13-12(21)14(22)20-15(19-13)17-7-9-3-2-4-11-10(9)5-6-16-11/h2-6,8,16H,7H2,1H3,(H2,17,19,20,22)
InChIKeyDEDAEIXXZHDVIA-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.75
Rot. Bonds3

About 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one

2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one (PubChem CID 167966256) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one.

Molecular Properties

Compound Name2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one
PubChem CID167966256
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one
SMILESCn1cnc2nc(NCc3cccc4[nH]ccc34)[nH]c(=O)c21
InChIInChI=1S/C15H14N6O/c1-21-8-18-13-12(21)14(22)20-15(19-13)17-7-9-3-2-4-11-10(9)5-6-16-11/h2-6,8,16H,7H2,1H3,(H2,17,19,20,22)
InChIKeyDEDAEIXXZHDVIA-UHFFFAOYSA-N
XLogP1.75
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-indol-4-ylmethyl)-4-methylpyrimidin-2-amine
CID 146147973
3-(1H-indol-4-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 39794219
N-(1H-indol-4-ylmethyl)-2-methylpropan-1-amine
CID 17221020
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
N-(1H-indol-4-ylmethyl)-1-propan-2-ylpyrazol-4-amine
CID 62999793
N-(1H-indol-4-ylmethyl)-2-(2-methoxyethyl)aniline
CID 102847657
(4R,5S)-4-(1H-indol-4-ylmethylamino)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128976829
2-[(7-methyl-6-oxo-1H-purin-2-yl)sulfanyl]-N-phenylacetamide
CID 135541315
2-[4-(1H-indol-4-ylmethylamino)pyrazol-1-yl]ethanol
CID 110924581
N-(1H-indol-4-ylmethyl)-1-pyridin-4-ylmethanamine
CID 17221052
N-ethyl-2-(1H-indol-4-ylmethylamino)-N-methylacetamide
CID 104923370
N-cyclopropyl-2-(1H-indol-4-ylmethylamino)acetamide
CID 63000574

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one?
The IUPAC name of 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one (CID 167966256) is 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one.
What is the SMILES notation for 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one?
The canonical SMILES for 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one is Cn1cnc2nc(NCc3cccc4[nH]ccc34)[nH]c(=O)c21.
What is the InChIKey of 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one?
The InChIKey is DEDAEIXXZHDVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-21-8-18-13-12(21)14(22)20-15(19-13)17-7-9-3-2-4-11-10(9)5-6-16-11/h2-6,8,16H,7H2,1H3,(H2,17,19,20,22).
What are the key properties of 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one?
2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one has a molecular weight of 294.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one is sourced from PubChem (CID 167966256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).