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

C27H25F2N3O2 — CID 72555271

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide (PubChem CID 72555271) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
• PubChem CID: 72555271
• Molecular Formula: C27H25F2N3O2
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.19
• IUPAC Name: 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
• SMILES: CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C=NO)cc2n1Cc1ccccc1
• InChI: InChI=1S/C27H25F2N3O2/c1-17(2)26-25(27(33)30-14-19-9-11-22(28)23(29)12-19)21-10-8-20(15-31-34)13-24(21)32(26)16-18-6-4-3-5-7-18/h3-13,15,17,34H,14,16H2,1-2H3,(H,30,33)
• InChIKey: TXRWSOWGENSLCQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 66.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide (CID 72555271) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C=NO)cc2n1Cc1ccccc1.

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

The InChIKey is TXRWSOWGENSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-17(2)26-25(27(33)30-14-19-9-11-22(28)23(29)12-19)21-10-8-20(15-31-34)13-24(21)32(26)16-18-6-4-3-5-7-18/h3-13,15,17,34H,14,16H2,1-2H3,(H,30,33).

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 72555271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).