N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide

C27H26F2N4O2 — CID 136592440

About N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide

N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 136592440) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
• PubChem CID: 136592440
• Molecular Formula: C27H26F2N4O2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
• SMILES: CN(C)Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)NCC(F)F)ccc23)cc1
• InChI: InChI=1S/C27H26F2N4O2/c1-33(2)16-17-8-11-20(12-9-17)31-25(18-6-4-3-5-7-18)24-21-13-10-19(14-22(21)32-27(24)35)26(34)30-15-23(28)29/h3-14,23,32,35H,15-16H2,1-2H3,(H,30,34)/b31-25+
• InChIKey: RYVKRAFICGRMBR-QCKNELIISA-N
• XLogP: 5.10
• TPSA: 80.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide (CID 136592440) is N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide is CN(C)Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)NCC(F)F)ccc23)cc1.

What is the InChIKey of N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide?

The InChIKey is RYVKRAFICGRMBR-QCKNELIISA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-33(2)16-17-8-11-20(12-9-17)31-25(18-6-4-3-5-7-18)24-21-13-10-19(14-22(21)32-27(24)35)26(34)30-15-23(28)29/h3-14,23,32,35H,15-16H2,1-2H3,(H,30,34)/b31-25+.

What are the key properties of N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide?

N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 136592440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).