1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide

C27H26F2N2O2 — CID 25060261

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CO)cc2n1Cc1ccccc1
InChIInChI=1S/C27H26F2N2O2/c1-17(2)26-25(27(33)30-14-19-9-11-22(28)23(29)12-19)21-10-8-20(16-32)13-24(21)31(26)15-18-6-4-3-5-7-18/h3-13,17,32H,14-16H2,1-2H3,(H,30,33)
InChIKeyCDWKEAUIFDKAIR-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.51
Rot. Bonds7

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide (PubChem CID 25060261) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide
PubChem CID25060261
Molecular FormulaC27H26F2N2O2
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CO)cc2n1Cc1ccccc1
InChIInChI=1S/C27H26F2N2O2/c1-17(2)26-25(27(33)30-14-19-9-11-22(28)23(29)12-19)21-10-8-20(16-32)13-24(21)31(26)15-18-6-4-3-5-7-18/h3-13,17,32H,14-16H2,1-2H3,(H,30,33)
InChIKeyCDWKEAUIFDKAIR-UHFFFAOYSA-N
XLogP5.51
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide (CID 25060261) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CO)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide?
The InChIKey is CDWKEAUIFDKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c1-17(2)26-25(27(33)30-14-19-9-11-22(28)23(29)12-19)21-10-8-20(16-32)13-24(21)31(26)15-18-6-4-3-5-7-18/h3-13,17,32H,14-16H2,1-2H3,(H,30,33).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxymethyl)-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 25060261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).