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

C30H31F2N3O2 — CID 59762286

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide (PubChem CID 59762286) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
• PubChem CID: 59762286
• Molecular Formula: C30H31F2N3O2
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
• SMILES: CC(C)C(=O)Nc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C30H31F2N3O2/c1-18(2)28-27(30(37)33-16-21-10-13-24(31)25(32)14-21)23-12-11-22(34-29(36)19(3)4)15-26(23)35(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,33,37)(H,34,36)
• InChIKey: WHCZOCKIEVLVLF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide?

The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide (CID 59762286) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide?

The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide is CC(C)C(=O)Nc1ccc2c(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-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide?

The InChIKey is WHCZOCKIEVLVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-18(2)28-27(30(37)33-16-21-10-13-24(31)25(32)14-21)23-12-11-22(34-29(36)19(3)4)15-26(23)35(28)17-20-8-6-5-7-9-20/h5-15,18-19H,16-17H2,1-4H3,(H,33,37)(H,34,36).

What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide?

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 6.62, 8 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-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 59762286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).