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

C29H30F2N2O2 — CID 25059745

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C29H30F2N2O2/c1-18(2)28-27(29(34)32-16-21-10-13-24(30)25(31)14-21)23-12-11-22(35-19(3)4)15-26(23)33(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,32,34)
InChIKeyUJUPJZYUKBFHHO-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.81
Rot. Bonds8

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide (PubChem CID 25059745) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide
PubChem CID25059745
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C29H30F2N2O2/c1-18(2)28-27(29(34)32-16-21-10-13-24(30)25(31)14-21)23-12-11-22(35-19(3)4)15-26(23)33(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,32,34)
InChIKeyUJUPJZYUKBFHHO-UHFFFAOYSA-N
XLogP6.81
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide (CID 25059745) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1ccc2c(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]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide?
The InChIKey is UJUPJZYUKBFHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-18(2)28-27(29(34)32-16-21-10-13-24(30)25(31)14-21)23-12-11-22(35-19(3)4)15-26(23)33(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,32,34).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 25059745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).