2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C25H21ClFN3O3 — CID 25145688

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)ccc3c2cc(C)n3Cc2ccc(F)cc2Cl)ccn1
InChIInChI=1S/C25H21ClFN3O3/c1-14-4-7-21-19(10-15(2)30(21)13-16-5-6-17(27)11-20(16)26)23(14)24(31)25(32)29-18-8-9-28-22(12-18)33-3/h4-12H,13H2,1-3H3,(H,28,29,32)
InChIKeyLWVDXHMSEDSGPV-UHFFFAOYSA-N
MW465.91 g/mol
LogP5.32
Rot. Bonds6

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 25145688) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
PubChem CID25145688
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)ccc3c2cc(C)n3Cc2ccc(F)cc2Cl)ccn1
InChIInChI=1S/C25H21ClFN3O3/c1-14-4-7-21-19(10-15(2)30(21)13-16-5-6-17(27)11-20(16)26)23(14)24(31)25(32)29-18-8-9-28-22(12-18)33-3/h4-12H,13H2,1-3H3,(H,28,29,32)
InChIKeyLWVDXHMSEDSGPV-UHFFFAOYSA-N
XLogP5.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 25145688) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)ccc3c2cc(C)n3Cc2ccc(F)cc2Cl)ccn1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The InChIKey is LWVDXHMSEDSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c1-14-4-7-21-19(10-15(2)30(21)13-16-5-6-17(27)11-20(16)26)23(14)24(31)25(32)29-18-8-9-28-22(12-18)33-3/h4-12H,13H2,1-3H3,(H,28,29,32).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 465.91 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-2,5-dimethylindol-4-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 25145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).