1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide

C27H26F2N2O — CID 71075321

IUPAC1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)
InChIKeyBLRMZPQNLCVHEV-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.47
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide

1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide (PubChem CID 71075321) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide
PubChem CID71075321
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)
InChIKeyBLRMZPQNLCVHEV-UHFFFAOYSA-N
XLogP6.47
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide (CID 71075321) is 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide is CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide?
The InChIKey is BLRMZPQNLCVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide?
1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-(1-phenylpropyl)indole-5-carboxamide is sourced from PubChem (CID 71075321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).