1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C27H21ClFN3O3 — CID 58240917

IUPAC1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2cc1C
InChIInChI=1S/C27H21ClFN3O3/c1-13-7-16-10-17(25(28)31-21(16)9-14(13)2)12-32-22-11-20(29)15(3)8-19(22)23(24(32)27(34)35)18-5-4-6-30-26(18)33/h4-11H,12H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyRQUMYOHDCSLYKX-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.01
Rot. Bonds4

About 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58240917) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID58240917
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2cc1C
InChIInChI=1S/C27H21ClFN3O3/c1-13-7-16-10-17(25(28)31-21(16)9-14(13)2)12-32-22-11-20(29)15(3)8-19(22)23(24(32)27(34)35)18-5-4-6-30-26(18)33/h4-11H,12H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyRQUMYOHDCSLYKX-UHFFFAOYSA-N
XLogP6.01
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 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) is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2cc1C.
What is the InChIKey of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is RQUMYOHDCSLYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-13-7-16-10-17(25(28)31-21(16)9-14(13)2)12-32-22-11-20(29)15(3)8-19(22)23(24(32)27(34)35)18-5-4-6-30-26(18)33/h4-11H,12H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 489.93 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).