6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

C50H58N6O4 — CID 162132594

About 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (PubChem CID 162132594) has the molecular formula C50H58N6O4 and a molecular weight of 807.05 g/mol. Its IUPAC name is 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

• Compound Name: 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
• PubChem CID: 162132594
• Molecular Formula: C50H58N6O4
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.45
• IUPAC Name: 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
• SMILES: [C-]#[N+]c1cc(C(=O)NCC2=C(CCC)C=C(C)CC2=O)c2c(C)cn(C(C)C)c2c1.[C-]#[N+]c1cc(C(=O)NCC2=C(CCC)C=C(C)CC2=O)c2c(C)cn(C(C)C)c2c1
• InChI: InChI=1S/2C25H29N3O2/c2*1-7-8-18-9-16(4)10-23(29)21(18)13-27-25(30)20-11-19(26-6)12-22-24(20)17(5)14-28(22)15(2)3/h2*9,11-12,14-15H,7-8,10,13H2,1-5H3,(H,27,30)
• InChIKey: ZIVZEVAFZDQJFA-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 110.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?

The IUPAC name of 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (CID 162132594) is 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.

What is the SMILES notation for 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?

The canonical SMILES for 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is [C-]#[N+]c1cc(C(=O)NCC2=C(CCC)C=C(C)CC2=O)c2c(C)cn(C(C)C)c2c1.[C-]#[N+]c1cc(C(=O)NCC2=C(CCC)C=C(C)CC2=O)c2c(C)cn(C(C)C)c2c1.

What is the InChIKey of 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?

The InChIKey is ZIVZEVAFZDQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N3O2/c2*1-7-8-18-9-16(4)10-23(29)21(18)13-27-25(30)20-11-19(26-6)12-22-24(20)17(5)14-28(22)15(2)3/h2*9,11-12,14-15H,7-8,10,13H2,1-5H3,(H,27,30).

What are the key properties of 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?

6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide has a molecular weight of 807.05 g/mol, XLogP of 11.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 162132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).