1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione

C23H21ClN6O3 — CID 129250194

IUPAC1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccc(CO)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H21ClN6O3/c1-28-19-20(27-22(28)26-14-8-6-13(12-31)7-9-14)29(2)23(33)30(21(19)32)11-15-10-16-17(24)4-3-5-18(16)25-15/h3-10,25,31H,11-12H2,1-2H3,(H,26,27)
InChIKeyFESFXOATPONGMX-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.85
Rot. Bonds5

About 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129250194) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione
PubChem CID129250194
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccc(CO)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H21ClN6O3/c1-28-19-20(27-22(28)26-14-8-6-13(12-31)7-9-14)29(2)23(33)30(21(19)32)11-15-10-16-17(24)4-3-5-18(16)25-15/h3-10,25,31H,11-12H2,1-2H3,(H,26,27)
InChIKeyFESFXOATPONGMX-UHFFFAOYSA-N
XLogP2.85
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione (CID 129250194) is 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione is Cn1c(Nc2ccc(CO)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FESFXOATPONGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-28-19-20(27-22(28)26-14-8-6-13(12-31)7-9-14)29(2)23(33)30(21(19)32)11-15-10-16-17(24)4-3-5-18(16)25-15/h3-10,25,31H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 464.91 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-8-[4-(hydroxymethyl)anilino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).