2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid

C24H20ClN5O5 — CID 147018447

IUPAC2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid
SMILESCCn1c(COC2=Nc3cc(C(=O)O)ccc3C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O5/c1-2-29-18(12-35-19-10-14-5-6-15(23(32)33)9-17(14)26-19)27-21-20(29)22(31)28-24(34)30(21)11-13-3-7-16(25)8-4-13/h3-9H,2,10-12H2,1H3,(H,32,33)(H,28,31,34)
InChIKeyAVFSWJWWIQDFNM-UHFFFAOYSA-N
MW493.91 g/mol
LogP3.11
Rot. Bonds6

About 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid

2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid (PubChem CID 147018447) has the molecular formula C24H20ClN5O5 and a molecular weight of 493.91 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid
PubChem CID147018447
Molecular FormulaC24H20ClN5O5
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC Name2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid
SMILESCCn1c(COC2=Nc3cc(C(=O)O)ccc3C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O5/c1-2-29-18(12-35-19-10-14-5-6-15(23(32)33)9-17(14)26-19)27-21-20(29)22(31)28-24(34)30(21)11-13-3-7-16(25)8-4-13/h3-9H,2,10-12H2,1H3,(H,32,33)(H,28,31,34)
InChIKeyAVFSWJWWIQDFNM-UHFFFAOYSA-N
XLogP3.11
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid (CID 147018447) is 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid is CCn1c(COC2=Nc3cc(C(=O)O)ccc3C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid?
The InChIKey is AVFSWJWWIQDFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5/c1-2-29-18(12-35-19-10-14-5-6-15(23(32)33)9-17(14)26-19)27-21-20(29)22(31)28-24(34)30(21)11-13-3-7-16(25)8-4-13/h3-9H,2,10-12H2,1H3,(H,32,33)(H,28,31,34).
What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid?
2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid has a molecular weight of 493.91 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid is sourced from PubChem (CID 147018447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).