[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

IUPAC[3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone
SMILESCC(F)(F)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cc4cc(Cl)ccc4[nH]2)CC3)cc1F
InChIInChI=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
InChIKeyQQZKLYSHUBHOPS-UHFFFAOYSA-N
MW517.98 g/mol
LogP6.23
Rot. Bonds3

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 CID121422395
Molecular FormulaC27H27ClF3N3O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC Name[3-(5-chloro-1H-indole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-[4-(1,1-difluoroethyl)-3-fluorophenyl]methanone
SMILESCC(F)(F)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cc4cc(Cl)ccc4[nH]2)CC3)cc1F
InChIInChI=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
InChIKeyQQZKLYSHUBHOPS-UHFFFAOYSA-N
XLogP6.23
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).