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

C24H17ClFN3O3 — CID 58240864

IUPAC1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-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]c4cc3Cl)c2cc1F
InChIInChI=1S/C24H17ClFN3O3/c1-12-6-16-20(9-18(12)26)29(11-14-7-13-10-27-28-19(13)8-17(14)25)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)
InChIKeyWQSQUGBVJCENGN-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.28
Rot. Bonds4

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

1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58240864) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
PubChem CID58240864
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC Name1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-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]c4cc3Cl)c2cc1F
InChIInChI=1S/C24H17ClFN3O3/c1-12-6-16-20(9-18(12)26)29(11-14-7-13-10-27-28-19(13)8-17(14)25)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)
InChIKeyWQSQUGBVJCENGN-UHFFFAOYSA-N
XLogP5.28
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58241007
1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240851
6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58241021
3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
CID 58132579
5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240902
6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132803
1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 58240884
6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
CID 58371504
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240917
2-[2-acetyl-6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
CID 160709329
1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 72723790
6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 162142486

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58240864) is 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-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]c4cc3Cl)c2cc1F.
What is the InChIKey of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
The InChIKey is WQSQUGBVJCENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c1-12-6-16-20(9-18(12)26)29(11-14-7-13-10-27-28-19(13)8-17(14)25)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 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?
1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 449.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).