N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide

C29H28N6O5 — CID 59761574

About N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide

N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide (PubChem CID 59761574) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide.

Molecular Properties

• Compound Name: N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide
• PubChem CID: 59761574
• Molecular Formula: C29H28N6O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nc(NC=O)n[nH]4)ccc2O3)cc2c1ccn2C1CC1
• InChI: InChI=1S/C29H28N6O5/c1-39-25-14-18(13-22-20(25)6-9-35(22)19-3-4-19)27(38)34-10-7-29(8-11-34)15-23(37)21-12-17(2-5-24(21)40-29)26-31-28(30-16-36)33-32-26/h2,5-6,9,12-14,16,19H,3-4,7-8,10-11,15H2,1H3,(H2,30,31,32,33,36)
• InChIKey: DXGGJMAQQJYUKW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide?

The IUPAC name of N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide (CID 59761574) is N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide.

What is the SMILES notation for N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide?

The canonical SMILES for N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nc(NC=O)n[nH]4)ccc2O3)cc2c1ccn2C1CC1.

What is the InChIKey of N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide?

The InChIKey is DXGGJMAQQJYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-39-25-14-18(13-22-20(25)6-9-35(22)19-3-4-19)27(38)34-10-7-29(8-11-34)15-23(37)21-12-17(2-5-24(21)40-29)26-31-28(30-16-36)33-32-26/h2,5-6,9,12-14,16,19H,3-4,7-8,10-11,15H2,1H3,(H2,30,31,32,33,36).

What are the key properties of N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide?

N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide has a molecular weight of 540.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1'-(1-cyclopropyl-4-methoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1H-1,2,4-triazol-3-yl]formamide is sourced from PubChem (CID 59761574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).