3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione

C19H17N5O4S — CID 146283133

IUPAC3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O
InChIInChI=1S/C19H17N5O4S/c1-22-15-16(21-18(22)29(3,27)28)24(19(26)23(2)17(15)25)10-4-5-12-6-7-13-8-9-20-14(13)11-12/h6-9,11,20H,10H2,1-3H3
InChIKeyIETMAMYALKTGQL-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.37
Rot. Bonds2

About 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione

3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione (PubChem CID 146283133) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione.

Molecular Properties

Compound Name3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
PubChem CID146283133
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O
InChIInChI=1S/C19H17N5O4S/c1-22-15-16(21-18(22)29(3,27)28)24(19(26)23(2)17(15)25)10-4-5-12-6-7-13-8-9-20-14(13)11-12/h6-9,11,20H,10H2,1-3H3
InChIKeyIETMAMYALKTGQL-UHFFFAOYSA-N
XLogP0.37
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
CID 161297640
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
3-(1H-indol-6-yl)prop-2-yn-1-ol
CID 169485137
6-(3-methylbut-1-ynyl)-1H-indole
CID 118687565

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione?
The IUPAC name of 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione (CID 146283133) is 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione.
What is the SMILES notation for 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione?
The canonical SMILES for 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O.
What is the InChIKey of 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione?
The InChIKey is IETMAMYALKTGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-22-15-16(21-18(22)29(3,27)28)24(19(26)23(2)17(15)25)10-4-5-12-6-7-13-8-9-20-14(13)11-12/h6-9,11,20H,10H2,1-3H3.
What are the key properties of 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione?
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione has a molecular weight of 411.44 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione is sourced from PubChem (CID 146283133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).