3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid

C27H20FN5O5 — CID 58331562

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(=O)[nH][nH]c2cc1F
InChIInChI=1S/C27H20FN5O5/c1-2-13-7-8-21-17(9-13)22(33-25(35)15-5-3-4-6-19(15)29-27(33)38)23(26(36)37)32(21)12-14-10-16-20(11-18(14)28)30-31-24(16)34/h3-11H,2,12H2,1H3,(H,29,38)(H,36,37)(H2,30,31,34)
InChIKeyNQHACXCUKWNUJH-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.25
Rot. Bonds5

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid

3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid (PubChem CID 58331562) has the molecular formula C27H20FN5O5 and a molecular weight of 513.49 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid
PubChem CID58331562
Molecular FormulaC27H20FN5O5
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(=O)[nH][nH]c2cc1F
InChIInChI=1S/C27H20FN5O5/c1-2-13-7-8-21-17(9-13)22(33-25(35)15-5-3-4-6-19(15)29-27(33)38)23(26(36)37)32(21)12-14-10-16-20(11-18(14)28)30-31-24(16)34/h3-11H,2,12H2,1H3,(H,29,38)(H,36,37)(H2,30,31,34)
InChIKeyNQHACXCUKWNUJH-UHFFFAOYSA-N
XLogP3.25
TPSA145.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid (CID 58331562) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid is CCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(=O)[nH][nH]c2cc1F.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid?
The InChIKey is NQHACXCUKWNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O5/c1-2-13-7-8-21-17(9-13)22(33-25(35)15-5-3-4-6-19(15)29-27(33)38)23(26(36)37)32(21)12-14-10-16-20(11-18(14)28)30-31-24(16)34/h3-11H,2,12H2,1H3,(H,29,38)(H,36,37)(H2,30,31,34).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid?
3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid has a molecular weight of 513.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-oxo-1,2-dihydroindazol-5-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58331562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).