3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole

C76H74BrCl2IN26O16S3 — CID 161354645

IUPAC3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole
SMILESC#CCBr.C#CCn1c(=O)n(C)c(=O)c2c1nc(Cl)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C.Cn1c(=O)[nH]c2nc(Cl)n(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O.Ic1ccc2cc[nH]c2c1
InChIInChI=1S/C19H17N5O4S.C11H12N4O4S.C11H12N4O2S.C10H9ClN4O2.C8H6IN.C7H7ClN4O2.C7H8N4O2.C3H3Br/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;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4;1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17;9-7-2-1-6-3-4-10-8(6)5-7;1-11-3-4(9-6(11)8)10-7(14)12(2)5(3)13;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-2-3-4/h6-9,11,20H,10H2,1-3H3;1H,6H2,2-4H3;1H,6H2,2-4H3;1H,5H2,2-3H3;1-5,10H;1-2H3,(H,10,14);3H,1-2H3,(H,9,13);1H,3H2
InChIKeyVOJLNLLRBVBBDM-UHFFFAOYSA-N
MW1981.51 g/mol
LogP0.71
Rot. Bonds7

About 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole

3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole (PubChem CID 161354645) has the molecular formula C76H74BrCl2IN26O16S3 and a molecular weight of 1981.51 g/mol. Its IUPAC name is 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole.

Molecular Properties

Compound Name3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole
PubChem CID161354645
Molecular FormulaC76H74BrCl2IN26O16S3
Molecular Weight1981.51 g/mol
Exact Mass1978.25
IUPAC Name3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole
SMILESC#CCBr.C#CCn1c(=O)n(C)c(=O)c2c1nc(Cl)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C.Cn1c(=O)[nH]c2nc(Cl)n(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O.Ic1ccc2cc[nH]c2c1
InChIInChI=1S/C19H17N5O4S.C11H12N4O4S.C11H12N4O2S.C10H9ClN4O2.C8H6IN.C7H7ClN4O2.C7H8N4O2.C3H3Br/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;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4;1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17;9-7-2-1-6-3-4-10-8(6)5-7;1-11-3-4(9-6(11)8)10-7(14)12(2)5(3)13;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-2-3-4/h6-9,11,20H,10H2,1-3H3;1H,6H2,2-4H3;1H,6H2,2-4H3;1H,5H2,2-3H3;1-5,10H;1-2H3,(H,10,14);3H,1-2H3,(H,9,13);1H,3H2
InChIKeyVOJLNLLRBVBBDM-UHFFFAOYSA-N
XLogP0.71
TPSA492.50 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds7
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001981.51
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromopropyl)-6-methyl-1-(4-methylphenyl)sulfonylindole;1,3-dimethyl-7-[3-(6-methyl-2,3-dihydro-1H-indol-2-yl)propyl]purine-2,6-dione;1,3-dimethyl-7-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]propyl]purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;6-methyl-2,3-dihydro-1H-indole;6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 159434051

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole?
The IUPAC name of 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole (CID 161354645) is 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole.
What is the SMILES notation for 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole?
The canonical SMILES for 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole is C#CCBr.C#CCn1c(=O)n(C)c(=O)c2c1nc(Cl)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.C#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C.Cn1c(=O)[nH]c2nc(Cl)n(C)c2c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2ccc3cc[nH]c3c2)c1=O.Ic1ccc2cc[nH]c2c1.
What is the InChIKey of 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole?
The InChIKey is VOJLNLLRBVBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S.C11H12N4O4S.C11H12N4O2S.C10H9ClN4O2.C8H6IN.C7H7ClN4O2.C7H8N4O2.C3H3Br/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;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4;1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17;9-7-2-1-6-3-4-10-8(6)5-7;1-11-3-4(9-6(11)8)10-7(14)12(2)5(3)13;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-2-3-4/h6-9,11,20H,10H2,1-3H3;1H,6H2,2-4H3;1H,6H2,2-4H3;1H,5H2,2-3H3;1-5,10H;1-2H3,(H,10,14);3H,1-2H3,(H,9,13);1H,3H2.
What are the key properties of 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole?
3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole has a molecular weight of 1981.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;8-chloro-1,7-dimethyl-3-prop-2-ynylpurine-2,6-dione;8-chloro-1,7-dimethyl-3H-purine-2,6-dione;1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;6-iodo-1H-indole is sourced from PubChem (CID 161354645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).