(4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

C23H17FN4O2 — CID 135940658

About (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

(4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (PubChem CID 135940658) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

Molecular Properties

• Compound Name: (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
• PubChem CID: 135940658
• Molecular Formula: C23H17FN4O2
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.13
• IUPAC Name: (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
• SMILES: C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cc(F)ccc21
• InChI: InChI=1S/C23H17FN4O2/c1-3-10-27-19-9-8-15(24)11-16(19)23(22(27)30)12-20(29)26-21-17(23)13-25-28(21)18-7-5-4-6-14(18)2/h1,4-9,11,13H,10,12H2,2H3,(H,26,29)/t23-/m0/s1
• InChIKey: BHMLRMGPURTDKI-QHCPKHFHSA-N
• XLogP: 2.93
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?

The IUPAC name of (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (CID 135940658) is (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

What is the SMILES notation for (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?

The canonical SMILES for (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cc(F)ccc21.

What is the InChIKey of (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?

The InChIKey is BHMLRMGPURTDKI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-3-10-27-19-9-8-15(24)11-16(19)23(22(27)30)12-20(29)26-21-17(23)13-25-28(21)18-7-5-4-6-14(18)2/h1,4-9,11,13H,10,12H2,2H3,(H,26,29)/t23-/m0/s1.

What are the key properties of (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?

(4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione has a molecular weight of 400.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is sourced from PubChem (CID 135940658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).