5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide

C27H23FN4O2 — CID 90352347

IUPAC5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide
SMILESCc1cccc(NC(=O)n2c(C)cc3c(F)c(Oc4ncnc5cc(C)c(C)cc45)ccc32)c1
InChIInChI=1S/C27H23FN4O2/c1-15-6-5-7-19(10-15)31-27(33)32-18(4)13-21-23(32)8-9-24(25(21)28)34-26-20-11-16(2)17(3)12-22(20)29-14-30-26/h5-14H,1-4H3,(H,31,33)
InChIKeyXKOVERLOTNTOLV-UHFFFAOYSA-N
MW454.51 g/mol
LogP6.83
Rot. Bonds3

About 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide

5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide (PubChem CID 90352347) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide
PubChem CID90352347
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide
SMILESCc1cccc(NC(=O)n2c(C)cc3c(F)c(Oc4ncnc5cc(C)c(C)cc45)ccc32)c1
InChIInChI=1S/C27H23FN4O2/c1-15-6-5-7-19(10-15)31-27(33)32-18(4)13-21-23(32)8-9-24(25(21)28)34-26-20-11-16(2)17(3)12-22(20)29-14-30-26/h5-14H,1-4H3,(H,31,33)
InChIKeyXKOVERLOTNTOLV-UHFFFAOYSA-N
XLogP6.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide?
The IUPAC name of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide (CID 90352347) is 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide?
The canonical SMILES for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide is Cc1cccc(NC(=O)n2c(C)cc3c(F)c(Oc4ncnc5cc(C)c(C)cc45)ccc32)c1.
What is the InChIKey of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide?
The InChIKey is XKOVERLOTNTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-15-6-5-7-19(10-15)31-27(33)32-18(4)13-21-23(32)8-9-24(25(21)28)34-26-20-11-16(2)17(3)12-22(20)29-14-30-26/h5-14H,1-4H3,(H,31,33).
What are the key properties of 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide?
5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethylquinazolin-4-yl)oxy-4-fluoro-2-methyl-N-(3-methylphenyl)indole-1-carboxamide is sourced from PubChem (CID 90352347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).