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

C27H26F2N2O — CID 59762391

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
SMILESCc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C27H26F2N2O/c1-17(2)26-25(27(32)30-15-20-10-12-22(28)23(29)14-20)21-11-9-18(3)13-24(21)31(26)16-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,32)
InChIKeyYTMXYAUPUFYFRL-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.33
Rot. Bonds6

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide (PubChem CID 59762391) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
PubChem CID59762391
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
SMILESCc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C27H26F2N2O/c1-17(2)26-25(27(32)30-15-20-10-12-22(28)23(29)14-20)21-11-9-18(3)13-24(21)31(26)16-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,32)
InChIKeyYTMXYAUPUFYFRL-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
CID 59762286
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
CID 72555271
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropoxy)-2-propan-2-ylindole-3-carboxamide
CID 25059746
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
CID 25059747
1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide
CID 69225406
1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
CID 91099234
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)-6-pyrrolidin-1-ylindole-3-carboxamide
CID 59762314
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 59762428
N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 74959745
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide
CID 58248489
N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 59762317
1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide
CID 58104119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide (CID 59762391) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide is Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide?
The InChIKey is YTMXYAUPUFYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O/c1-17(2)26-25(27(32)30-15-20-10-12-22(28)23(29)14-20)21-11-9-18(3)13-24(21)31(26)16-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,32).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 59762391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).