(3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one

C24H22Cl2N4O — CID 66878971

About (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one

(3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one (PubChem CID 66878971) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one.

Molecular Properties

• Compound Name: (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one
• PubChem CID: 66878971
• Molecular Formula: C24H22Cl2N4O
• Molecular Weight: 453.37 g/mol
• Exact Mass: 452.12
• IUPAC Name: (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one
• SMILES: C=C(CCC)[C@H]1n2cnnc2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C24H22Cl2N4O/c1-3-5-14(2)22-24(18-9-8-17(26)11-20(18)28-23(24)31)19(12-21-29-27-13-30(21)22)15-6-4-7-16(25)10-15/h4,6-11,13,19,22H,2-3,5,12H2,1H3,(H,28,31)/t19-,22+,24-/m0/s1
• InChIKey: DGJCNPPHZUDHHZ-KWOQKUFVSA-N
• XLogP: 5.71
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one?

The IUPAC name of (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one (CID 66878971) is (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one.

What is the SMILES notation for (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one?

The canonical SMILES for (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one is C=C(CCC)[C@H]1n2cnnc2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one?

The InChIKey is DGJCNPPHZUDHHZ-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c1-3-5-14(2)22-24(18-9-8-17(26)11-20(18)28-23(24)31)19(12-21-29-27-13-30(21)22)15-6-4-7-16(25)10-15/h4,6-11,13,19,22H,2-3,5,12H2,1H3,(H,28,31)/t19-,22+,24-/m0/s1.

What are the key properties of (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one?

(3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one has a molecular weight of 453.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one is sourced from PubChem (CID 66878971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).