1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid

C22H18N6O4 — CID 58331364

IUPAC1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3nc[nH]c3c1=O)c(C(=O)O)n2Cc1cccc(N)c1
InChIInChI=1S/C22H18N6O4/c1-11-5-6-15-14(7-11)17(28-20(29)16-19(25-10-24-16)26-22(28)32)18(21(30)31)27(15)9-12-3-2-4-13(23)8-12/h2-8,10H,9,23H2,1H3,(H,24,25)(H,26,32)(H,30,31)
InChIKeyCOVZPDLDYRXBNN-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.99
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid (PubChem CID 58331364) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid
PubChem CID58331364
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3nc[nH]c3c1=O)c(C(=O)O)n2Cc1cccc(N)c1
InChIInChI=1S/C22H18N6O4/c1-11-5-6-15-14(7-11)17(28-20(29)16-19(25-10-24-16)26-22(28)32)18(21(30)31)27(15)9-12-3-2-4-13(23)8-12/h2-8,10H,9,23H2,1H3,(H,24,25)(H,26,32)(H,30,31)
InChIKeyCOVZPDLDYRXBNN-UHFFFAOYSA-N
XLogP1.99
TPSA151.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid (CID 58331364) is 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid is Cc1ccc2c(c1)c(-n1c(=O)[nH]c3nc[nH]c3c1=O)c(C(=O)O)n2Cc1cccc(N)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid?
The InChIKey is COVZPDLDYRXBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-11-5-6-15-14(7-11)17(28-20(29)16-19(25-10-24-16)26-22(28)32)18(21(30)31)27(15)9-12-3-2-4-13(23)8-12/h2-8,10H,9,23H2,1H3,(H,24,25)(H,26,32)(H,30,31).
What are the key properties of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid?
1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid has a molecular weight of 430.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).