1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid

C26H19ClFN3O3 — CID 25225837

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3nc2Cl)c2cc(F)c(C)cc12
InChIInChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(32)33)22(18)17-7-5-9-29-25(17)34-2/h3-12H,13H2,1-2H3,(H,32,33)
InChIKeyNXPZGCSTETWPDT-UHFFFAOYSA-N
MW475.91 g/mol
LogP6.11
Rot. Bonds5

About 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid

1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid (PubChem CID 25225837) has the molecular formula C26H19ClFN3O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
PubChem CID25225837
Molecular FormulaC26H19ClFN3O3
Molecular Weight475.91 g/mol
Exact Mass475.11
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3nc2Cl)c2cc(F)c(C)cc12
InChIInChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(32)33)22(18)17-7-5-9-29-25(17)34-2/h3-12H,13H2,1-2H3,(H,32,33)
InChIKeyNXPZGCSTETWPDT-UHFFFAOYSA-N
XLogP6.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid (CID 25225837) is 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid is COc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3nc2Cl)c2cc(F)c(C)cc12.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The InChIKey is NXPZGCSTETWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(32)33)22(18)17-7-5-9-29-25(17)34-2/h3-12H,13H2,1-2H3,(H,32,33).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid has a molecular weight of 475.91 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 25225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).