N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide

C27H25ClN8O — CID 129244036

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
SMILESCc1c(C)n(C)c2ccc(C(=O)NCc3cc4cc(Cl)cc(Cn5cnc6c(N)ncnc65)c4[nH]3)cc12
InChIInChI=1S/C27H25ClN8O/c1-14-15(2)35(3)22-5-4-16(9-21(14)22)27(37)30-10-20-8-17-6-19(28)7-18(23(17)34-20)11-36-13-33-24-25(29)31-12-32-26(24)36/h4-9,12-13,34H,10-11H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeyQUFQIKNBFOXNEZ-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.63
Rot. Bonds5

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide (PubChem CID 129244036) has the molecular formula C27H25ClN8O and a molecular weight of 513.01 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
PubChem CID129244036
Molecular FormulaC27H25ClN8O
Molecular Weight513.01 g/mol
Exact Mass512.18
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
SMILESCc1c(C)n(C)c2ccc(C(=O)NCc3cc4cc(Cl)cc(Cn5cnc6c(N)ncnc65)c4[nH]3)cc12
InChIInChI=1S/C27H25ClN8O/c1-14-15(2)35(3)22-5-4-16(9-21(14)22)27(37)30-10-20-8-17-6-19(28)7-18(23(17)34-20)11-36-13-33-24-25(29)31-12-32-26(24)36/h4-9,12-13,34H,10-11H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeyQUFQIKNBFOXNEZ-UHFFFAOYSA-N
XLogP4.63
TPSA119.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxamide
CID 129244270
tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
CID 140791648
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 129244508
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244364

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide (CID 129244036) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide is Cc1c(C)n(C)c2ccc(C(=O)NCc3cc4cc(Cl)cc(Cn5cnc6c(N)ncnc65)c4[nH]3)cc12.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide?
The InChIKey is QUFQIKNBFOXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O/c1-14-15(2)35(3)22-5-4-16(9-21(14)22)27(37)30-10-20-8-17-6-19(28)7-18(23(17)34-20)11-36-13-33-24-25(29)31-12-32-26(24)36/h4-9,12-13,34H,10-11H2,1-3H3,(H,30,37)(H2,29,31,32).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide is sourced from PubChem (CID 129244036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).