5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide

C28H28FN3O2 — CID 10226317

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)17-26(33)30-22-13-14-24-20(15-22)16-25(27(34)31-21-10-5-4-6-11-21)32(24)18-19-9-7-8-12-23(19)29/h4-16H,17-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyFLDBYCWLLZBWSE-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.46
Rot. Bonds6

About 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide (PubChem CID 10226317) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
PubChem CID10226317
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)17-26(33)30-22-13-14-24-20(15-22)16-25(27(34)31-21-10-5-4-6-11-21)32(24)18-19-9-7-8-12-23(19)29/h4-16H,17-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyFLDBYCWLLZBWSE-UHFFFAOYSA-N
XLogP6.46
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide (CID 10226317) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The InChIKey is FLDBYCWLLZBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-28(2,3)17-26(33)30-22-13-14-24-20(15-22)16-25(27(34)31-21-10-5-4-6-11-21)32(24)18-19-9-7-8-12-23(19)29/h4-16H,17-18H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide is sourced from PubChem (CID 10226317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).