(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one

C61H63BN16O11 — CID 160702577

IUPAC(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(=O)Cc1ccc2c(ccn2C)c1.Cn1ccc2cc(B(O)O)ccc21.Cn1ccc2cc(CCO)ccc21.Cn1ccc2cc(CCn3nc(Cn4cnc5ncn(C)c5c4=O)oc3=O)ccc21.Cn1cnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19N7O3.C12H13NO2.C11H13NO.C9H10BNO2.C9H8N6O3/c1-24-7-6-14-9-13(3-4-15(14)24)5-8-27-20(29)30-16(23-27)10-26-12-22-18-17(19(26)28)25(2)11-21-18;1-13-6-5-10-7-9(3-4-11(10)13)8-12(14)15-2;1-12-6-4-10-8-9(5-7-13)2-3-11(10)12;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11;1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-13-9(17)18-5/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3;3-7H,8H2,1-2H3;2-4,6,8,13H,5,7H2,1H3;2-6,12-13H,1H3;3-4H,2H2,1H3,(H,13,17)
InChIKeyRQUQOYHTEOTDEV-UHFFFAOYSA-N
MW1207.09 g/mol
LogP3.38
Rot. Bonds12

About (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one

(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 160702577) has the molecular formula C61H63BN16O11 and a molecular weight of 1207.09 g/mol. Its IUPAC name is (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID160702577
Molecular FormulaC61H63BN16O11
Molecular Weight1207.09 g/mol
Exact Mass1206.50
IUPAC Name(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(=O)Cc1ccc2c(ccn2C)c1.Cn1ccc2cc(B(O)O)ccc21.Cn1ccc2cc(CCO)ccc21.Cn1ccc2cc(CCn3nc(Cn4cnc5ncn(C)c5c4=O)oc3=O)ccc21.Cn1cnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19N7O3.C12H13NO2.C11H13NO.C9H10BNO2.C9H8N6O3/c1-24-7-6-14-9-13(3-4-15(14)24)5-8-27-20(29)30-16(23-27)10-26-12-22-18-17(19(26)28)25(2)11-21-18;1-13-6-5-10-7-9(3-4-11(10)13)8-12(14)15-2;1-12-6-4-10-8-9(5-7-13)2-3-11(10)12;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11;1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-13-9(17)18-5/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3;3-7H,8H2,1-2H3;2-4,6,8,13H,5,7H2,1H3;2-6,12-13H,1H3;3-4H,2H2,1H3,(H,13,17)
InChIKeyRQUQOYHTEOTDEV-UHFFFAOYSA-N
XLogP3.38
TPSA319.05 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.09
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one (CID 160702577) is (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one is COC(=O)Cc1ccc2c(ccn2C)c1.Cn1ccc2cc(B(O)O)ccc21.Cn1ccc2cc(CCO)ccc21.Cn1ccc2cc(CCn3nc(Cn4cnc5ncn(C)c5c4=O)oc3=O)ccc21.Cn1cnc2ncn(Cc3n[nH]c(=O)o3)c(=O)c21.
What is the InChIKey of (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RQUQOYHTEOTDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3.C12H13NO2.C11H13NO.C9H10BNO2.C9H8N6O3/c1-24-7-6-14-9-13(3-4-15(14)24)5-8-27-20(29)30-16(23-27)10-26-12-22-18-17(19(26)28)25(2)11-21-18;1-13-6-5-10-7-9(3-4-11(10)13)8-12(14)15-2;1-12-6-4-10-8-9(5-7-13)2-3-11(10)12;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11;1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-13-9(17)18-5/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3;3-7H,8H2,1-2H3;2-4,6,8,13H,5,7H2,1H3;2-6,12-13H,1H3;3-4H,2H2,1H3,(H,13,17).
What are the key properties of (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one?
(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 1207.09 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 160702577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).