1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile

C27H23ClFN5O3 — CID 153001096

About 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile

1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile (PubChem CID 153001096) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
• PubChem CID: 153001096
• Molecular Formula: C27H23ClFN5O3
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c2ccc(F)c3Cl)CC1
• InChI: InChI=1S/C27H23ClFN5O3/c28-23-19(29)2-4-21-22(23)27(25(37)34(21)14-18(35)12-26(15-30)5-6-26)7-9-33(10-8-27)24(36)16-1-3-20-17(11-16)13-31-32-20/h1-4,11,13H,5-10,12,14H2,(H,31,32)
• InChIKey: UYEDFLLONDYGAH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 110.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile (CID 153001096) is 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c2ccc(F)c3Cl)CC1.

What is the InChIKey of 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile?

The InChIKey is UYEDFLLONDYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-23-19(29)2-4-21-22(23)27(25(37)34(21)14-18(35)12-26(15-30)5-6-26)7-9-33(10-8-27)24(36)16-1-3-20-17(11-16)13-31-32-20/h1-4,11,13H,5-10,12,14H2,(H,31,32).

What are the key properties of 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile?

1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile has a molecular weight of 519.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-2-oxopropyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 153001096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).