5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide

C29H30FN3O2 — CID 22144624

IUPAC5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CCC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C29H30FN3O2/c1-29(2,3)16-15-27(34)31-23-13-14-25-21(17-23)18-26(28(35)32-22-10-5-4-6-11-22)33(25)19-20-9-7-8-12-24(20)30/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyOYKLVWKWZOIPKT-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.85
Rot. Bonds7

About 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide

5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide (PubChem CID 22144624) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
PubChem CID22144624
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CCC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C29H30FN3O2/c1-29(2,3)16-15-27(34)31-23-13-14-25-21(17-23)18-26(28(35)32-22-10-5-4-6-11-22)33(25)19-20-9-7-8-12-24(20)30/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyOYKLVWKWZOIPKT-UHFFFAOYSA-N
XLogP6.85
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The IUPAC name of 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide (CID 22144624) is 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide.
What is the SMILES notation for 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The canonical SMILES for 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide is CC(C)(C)CCC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F.
What is the InChIKey of 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
The InChIKey is OYKLVWKWZOIPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-29(2,3)16-15-27(34)31-23-13-14-25-21(17-23)18-26(28(35)32-22-10-5-4-6-11-22)33(25)19-20-9-7-8-12-24(20)30/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide?
5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpentanoylamino)-1-[(2-fluorophenyl)methyl]-N-phenylindole-2-carboxamide is sourced from PubChem (CID 22144624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).