6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

C24H17F2N3O3 — CID 58241012

IUPAC6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
SMILESCc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C24H17F2N3O3/c1-12-6-16-20(9-17(12)25)29(11-14-7-13-10-27-28-19(13)8-18(14)26)23(24(31)32)22(16)15-4-2-3-5-21(15)30/h2-4,6-10H,5,11H2,1H3,(H,27,28)(H,31,32)
InChIKeyQIHUEHJQKSQVJO-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.76
Rot. Bonds4

About 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58241012) has the molecular formula C24H17F2N3O3 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
PubChem CID58241012
Molecular FormulaC24H17F2N3O3
Molecular Weight433.41 g/mol
Exact Mass433.12
IUPAC Name6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
SMILESCc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C24H17F2N3O3/c1-12-6-16-20(9-17(12)25)29(11-14-7-13-10-27-28-19(13)8-18(14)26)23(24(31)32)22(16)15-4-2-3-5-21(15)30/h2-4,6-10H,5,11H2,1H3,(H,27,28)(H,31,32)
InChIKeyQIHUEHJQKSQVJO-UHFFFAOYSA-N
XLogP4.76
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58241012) is 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc4cn[nH]c4cc3F)c2cc1F.
What is the InChIKey of 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The InChIKey is QIHUEHJQKSQVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3/c1-12-6-16-20(9-17(12)25)29(11-14-7-13-10-27-28-19(13)8-18(14)26)23(24(31)32)22(16)15-4-2-3-5-21(15)30/h2-4,6-10H,5,11H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 433.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58241012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).