1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone

C31H32F4N2O — CID 91335912

IUPAC1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCCCC#Cc1c(-c2ccc(C(=O)CC3(C(F)(F)F)CC3)cn2)n(C2CCCC2)c2cc(CC)c(F)cc12
InChIInChI=1S/C31H32F4N2O/c1-3-5-6-11-23-24-17-25(32)20(4-2)16-27(24)37(22-9-7-8-10-22)29(23)26-13-12-21(19-36-26)28(38)18-30(14-15-30)31(33,34)35/h12-13,16-17,19,22H,3-5,7-10,14-15,18H2,1-2H3
InChIKeyJESAXGSKROITTF-UHFFFAOYSA-N
MW524.60 g/mol
LogP8.59
Rot. Bonds7

About 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone

1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 91335912) has the molecular formula C31H32F4N2O and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID91335912
Molecular FormulaC31H32F4N2O
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
SMILESCCCC#Cc1c(-c2ccc(C(=O)CC3(C(F)(F)F)CC3)cn2)n(C2CCCC2)c2cc(CC)c(F)cc12
InChIInChI=1S/C31H32F4N2O/c1-3-5-6-11-23-24-17-25(32)20(4-2)16-27(24)37(22-9-7-8-10-22)29(23)26-13-12-21(19-36-26)28(38)18-30(14-15-30)31(33,34)35/h12-13,16-17,19,22H,3-5,7-10,14-15,18H2,1-2H3
InChIKeyJESAXGSKROITTF-UHFFFAOYSA-N
XLogP8.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 91335912) is 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone is CCCC#Cc1c(-c2ccc(C(=O)CC3(C(F)(F)F)CC3)cn2)n(C2CCCC2)c2cc(CC)c(F)cc12.
What is the InChIKey of 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is JESAXGSKROITTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N2O/c1-3-5-6-11-23-24-17-25(32)20(4-2)16-27(24)37(22-9-7-8-10-22)29(23)26-13-12-21(19-36-26)28(38)18-30(14-15-30)31(33,34)35/h12-13,16-17,19,22H,3-5,7-10,14-15,18H2,1-2H3.
What are the key properties of 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone?
1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 524.60 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopentyl-6-ethyl-5-fluoro-3-pent-1-ynylindol-2-yl)-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 91335912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).