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

C26H24F2N2O2 — CID 25160740

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1
InChIInChI=1S/C26H24F2N2O2/c1-16(2)25-24(26(32)29-14-18-8-11-21(27)22(28)12-18)20-10-9-19(31)13-23(20)30(25)15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,29,32)
InChIKeyNCHGPLXPTROIAW-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.73
Rot. Bonds6

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide (PubChem CID 25160740) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide
PubChem CID25160740
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1
InChIInChI=1S/C26H24F2N2O2/c1-16(2)25-24(26(32)29-14-18-8-11-21(27)22(28)12-18)20-10-9-19(31)13-23(20)30(25)15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,29,32)
InChIKeyNCHGPLXPTROIAW-UHFFFAOYSA-N
XLogP5.73
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.73
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-hydroxy-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide (CID 25160740) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide?
The InChIKey is NCHGPLXPTROIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c1-16(2)25-24(26(32)29-14-18-8-11-21(27)22(28)12-18)20-10-9-19(31)13-23(20)30(25)15-17-6-4-3-5-7-17/h3-13,16,31H,14-15H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hydroxy-2-propan-2-ylindole-3-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 5.73, 6 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-hydroxy-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 25160740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).