[3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone

C₂₇H₂₇ClF₃N₃O₂ — CID 121422395

About [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone

[3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone (PubChem CID 121422395) has the molecular formula C₂₇H₂₇ClF₃N₃O₂ and a molecular weight of 517.98 g/mol. Its IUPAC name is [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone.

Molecular Properties

• Compound Name: [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone
• PubChem CID: 121422395
• Molecular Formula: C₂₇H₂₇ClF₃N₃O₂
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.17
• IUPAC Name: [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone
• SMILES: CC(F)(F)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cc4cc(Cl)ccc4[nH]2)CC3)cc1F
• InChI: InChI=1S/C27H27ClF3N3O2/c1-26(30,31)20-4-2-17(15-21(20)29)24(35)33-10-6-27(7-11-33)8-12-34(13-9-27)25(36)23-16-18-14-19(28)3-5-22(18)32-23/h2-5,14-16,32H,6-13H2,1H3
• InChIKey: QQZKLYSHUBHOPS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone?

The IUPAC name of [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone (CID 121422395) is [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone.

What is the SMILES notation for [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone?

The canonical SMILES for [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone is CC(F)(F)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cc4cc(Cl)ccc4[nH]2)CC3)cc1F.

What is the InChIKey of [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone?

The InChIKey is QQZKLYSHUBHOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c1-26(30,31)20-4-2-17(15-21(20)29)24(35)33-10-6-27(7-11-33)8-12-34(13-9-27)25(36)23-16-18-14-19(28)3-5-22(18)32-23/h2-5,14-16,32H,6-13H2,1H3.

What are the key properties of [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone?

[3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone has a molecular weight of 517.98 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone is sourced from PubChem (CID 121422395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121422395 — identifiers, structure, computed properties (public domain)

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