1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C31H32F2N2O2 — CID 123903413

About 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 123903413) has the molecular formula C31H32F2N2O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
• PubChem CID: 123903413
• Molecular Formula: C31H32F2N2O2
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
• SMILES: CCO/N=C(/C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C31H32F2N2O2/c1-5-37-34-21(4)24-13-14-25-28(18-24)35(19-23-9-7-6-8-10-23)31(20(2)3)30(25)29(36)16-12-22-11-15-26(32)27(33)17-22/h6-11,13-15,17-18,20H,5,12,16,19H2,1-4H3/b34-21-
• InChIKey: LRECJTNVQVBKIL-ZXSNDDASSA-N
• XLogP: 7.67
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The IUPAC name of 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 123903413) is 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

What is the SMILES notation for 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The canonical SMILES for 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CCO/N=C(/C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.

What is the InChIKey of 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The InChIKey is LRECJTNVQVBKIL-ZXSNDDASSA-N. The full InChI is InChI=1S/C31H32F2N2O2/c1-5-37-34-21(4)24-13-14-25-28(18-24)35(19-23-9-7-6-8-10-23)31(20(2)3)30(25)29(36)16-12-22-11-15-26(32)27(33)17-22/h6-11,13-15,17-18,20H,5,12,16,19H2,1-4H3/b34-21-.

What are the key properties of 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 502.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 123903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).