N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide

C23H20ClN7O — CID 129244563

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1
InChIInChI=1S/C23H20ClN7O/c1-13-2-4-14(5-3-13)23(32)26-9-18-8-15-6-17(24)7-16(19(15)30-18)10-31-12-29-20-21(25)27-11-28-22(20)31/h2-8,11-12,30H,9-10H2,1H3,(H,26,32)(H2,25,27,28)
InChIKeyCSTUDUOPAOGICG-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.83
Rot. Bonds5

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide (PubChem CID 129244563) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
PubChem CID129244563
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1
InChIInChI=1S/C23H20ClN7O/c1-13-2-4-14(5-3-13)23(32)26-9-18-8-15-6-17(24)7-16(19(15)30-18)10-31-12-29-20-21(25)27-11-28-22(20)31/h2-8,11-12,30H,9-10H2,1H3,(H,26,32)(H2,25,27,28)
InChIKeyCSTUDUOPAOGICG-UHFFFAOYSA-N
XLogP3.83
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
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]-4-methylbenzamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide (CID 129244563) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is CSTUDUOPAOGICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13-2-4-14(5-3-13)23(32)26-9-18-8-15-6-17(24)7-16(19(15)30-18)10-31-12-29-20-21(25)27-11-28-22(20)31/h2-8,11-12,30H,9-10H2,1H3,(H,26,32)(H2,25,27,28).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 445.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-methylbenzamide is sourced from PubChem (CID 129244563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).