3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid

C19H14FN3O4 — CID 163668638

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(CF)ccc21
InChIInChI=1S/C19H14FN3O4/c1-22-14-7-6-10(9-20)8-12(14)15(16(22)18(25)26)23-17(24)11-4-2-3-5-13(11)21-19(23)27/h2-8H,9H2,1H3,(H,21,27)(H,25,26)
InChIKeyJAPOVDNLMDHWOB-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.34
Rot. Bonds3

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid

3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid (PubChem CID 163668638) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid
PubChem CID163668638
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(CF)ccc21
InChIInChI=1S/C19H14FN3O4/c1-22-14-7-6-10(9-20)8-12(14)15(16(22)18(25)26)23-17(24)11-4-2-3-5-13(11)21-19(23)27/h2-8H,9H2,1H3,(H,21,27)(H,25,26)
InChIKeyJAPOVDNLMDHWOB-UHFFFAOYSA-N
XLogP2.34
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
CID 58331551
5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid
CID 58331500
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(pyrrolidin-3-ylmethyl)indole-2-carboxamide
CID 90260421
methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
CID 58331569
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-methoxyphenyl)sulfonyl-1-methylindole-2-carboxamide
CID 58331457
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331401
N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide
CID 58331590
5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331546
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331436
5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331575
1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331404
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331591

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid (CID 163668638) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(CF)ccc21.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid?
The InChIKey is JAPOVDNLMDHWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4/c1-22-14-7-6-10(9-20)8-12(14)15(16(22)18(25)26)23-17(24)11-4-2-3-5-13(11)21-19(23)27/h2-8H,9H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid?
3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid has a molecular weight of 367.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 163668638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).