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

C21H15ClFN3O3 — CID 72723788

IUPAC1-[(6-chloro-3-pyridinyl)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(Cc3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C21H15ClFN3O3/c1-11-7-14-16(8-15(11)23)26(10-12-4-5-17(22)25-9-12)19(21(28)29)18(14)13-3-2-6-24-20(13)27/h2-9H,10H2,1H3,(H,24,27)(H,28,29)
InChIKeySBRHZZLPXMUSAH-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.24
Rot. Bonds4

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

1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723788) has the molecular formula C21H15ClFN3O3 and a molecular weight of 411.82 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID72723788
Molecular FormulaC21H15ClFN3O3
Molecular Weight411.82 g/mol
Exact Mass411.08
IUPAC Name1-[(6-chloro-3-pyridinyl)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(Cc3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C21H15ClFN3O3/c1-11-7-14-16(8-15(11)23)26(10-12-4-5-17(22)25-9-12)19(21(28)29)18(14)13-3-2-6-24-20(13)27/h2-9H,10H2,1H3,(H,24,27)(H,28,29)
InChIKeySBRHZZLPXMUSAH-UHFFFAOYSA-N
XLogP4.24
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.24
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-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723788) is 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)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(Cc3ccc(Cl)nc3)c2cc1F.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is SBRHZZLPXMUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3/c1-11-7-14-16(8-15(11)23)26(10-12-4-5-17(22)25-9-12)19(21(28)29)18(14)13-3-2-6-24-20(13)27/h2-9H,10H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 411.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).