1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide

C28H27F2N3O2 — CID 12068597

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1c(F)cccc1F
InChIInChI=1S/C28H27F2N3O2/c1-28(2,3)16-26(34)31-20-12-13-24-18(14-20)15-25(27(35)32-19-8-5-4-6-9-19)33(24)17-21-22(29)10-7-11-23(21)30/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCUZVAOYDRIKVKE-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.59
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide

1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide (PubChem CID 12068597) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
PubChem CID12068597
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1c(F)cccc1F
InChIInChI=1S/C28H27F2N3O2/c1-28(2,3)16-26(34)31-20-12-13-24-18(14-20)15-25(27(35)32-19-8-5-4-6-9-19)33(24)17-21-22(29)10-7-11-23(21)30/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCUZVAOYDRIKVKE-UHFFFAOYSA-N
XLogP6.59
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide (CID 12068597) is 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The InChIKey is CUZVAOYDRIKVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-28(2,3)16-26(34)31-20-12-13-24-18(14-20)15-25(27(35)32-19-8-5-4-6-9-19)33(24)17-21-22(29)10-7-11-23(21)30/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide is sourced from PubChem (CID 12068597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).