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

C28H28F2N2O2 — CID 25059487

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28F2N2O2/c1-4-34-21-11-12-22-25(15-21)32(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(33)31-16-20-10-13-23(29)24(30)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyHYKLZEZGHJEJET-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.42
Rot. Bonds8

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide (PubChem CID 25059487) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide
PubChem CID25059487
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28F2N2O2/c1-4-34-21-11-12-22-25(15-21)32(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(33)31-16-20-10-13-23(29)24(30)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyHYKLZEZGHJEJET-UHFFFAOYSA-N
XLogP6.42
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.42
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]-6-ethoxy-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide (CID 25059487) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide is CCOc1ccc2c(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-ethoxy-2-propan-2-ylindole-3-carboxamide?
The InChIKey is HYKLZEZGHJEJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-4-34-21-11-12-22-25(15-21)32(17-19-8-6-5-7-9-19)27(18(2)3)26(22)28(33)31-16-20-10-13-23(29)24(30)14-20/h5-15,18H,4,16-17H2,1-3H3,(H,31,33).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-ethoxy-2-propan-2-ylindole-3-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 6.42, 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]-6-ethoxy-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 25059487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).