N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C27H26F2N4O2 — CID 74959745

About N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 74959745) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
• PubChem CID: 74959745
• Molecular Formula: C27H26F2N4O2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
• SMILES: CON=Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
• InChI: InChI=1S/C27H26F2N4O2/c1-17(2)26-25(27(34)31-14-18-8-10-22(28)23(29)12-18)21-9-7-19(15-32-35-3)13-24(21)33(26)16-20-6-4-5-11-30-20/h4-13,15,17H,14,16H2,1-3H3,(H,31,34)
• InChIKey: NGISWOXSQXABKS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 74959745) is N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CON=Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?

The InChIKey is NGISWOXSQXABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-17(2)26-25(27(34)31-14-18-8-10-22(28)23(29)12-18)21-9-7-19(15-32-35-3)13-24(21)33(26)16-20-6-4-5-11-30-20/h4-13,15,17H,14,16H2,1-3H3,(H,31,34).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?

N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 74959745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).