1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C24H18F2N4O3 — CID 25224504

IUPAC1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4c(N)c[nH]c4cc3F)c2cc1F
InChIInChI=1S/C24H18F2N4O3/c1-11-5-15-20(8-16(11)25)30(10-12-6-14-18(27)9-29-19(14)7-17(12)26)22(24(32)33)21(15)13-3-2-4-28-23(13)31/h2-9,29H,10,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyUYVAGQAVMXTJJO-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.39
Rot. Bonds4

About 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25224504) has the molecular formula C24H18F2N4O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25224504
Molecular FormulaC24H18F2N4O3
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4c(N)c[nH]c4cc3F)c2cc1F
InChIInChI=1S/C24H18F2N4O3/c1-11-5-15-20(8-16(11)25)30(10-12-6-14-18(27)9-29-19(14)7-17(12)26)22(24(32)33)21(15)13-3-2-4-28-23(13)31/h2-9,29H,10,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyUYVAGQAVMXTJJO-UHFFFAOYSA-N
XLogP4.39
TPSA116.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25224504) is 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4c(N)c[nH]c4cc3F)c2cc1F.
What is the InChIKey of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is UYVAGQAVMXTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c1-11-5-15-20(8-16(11)25)30(10-12-6-14-18(27)9-29-19(14)7-17(12)26)22(24(32)33)21(15)13-3-2-4-28-23(13)31/h2-9,29H,10,27H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25224504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).