[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone

C33H30BF6N5O2 — CID 90741272

IUPAC[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone
SMILESC=Bc1cc(C)c2c(c1)c(O)c(CC(C)C)n2C(=O)C1=CC(CCc2cnc(C(F)(F)F)cn2)=NC(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C33H30BF6N5O2/c1-17(2)10-26-30(46)23-14-20(34-4)11-18(3)29(23)45(26)31(47)19-12-21(7-8-22-15-43-27(16-42-22)33(38,39)40)44-25(13-19)28-24(32(35,36)37)6-5-9-41-28/h5-6,9,11-12,14-17,25,46H,4,7-8,10,13H2,1-3H3
InChIKeyUQDYUIPQXJAGQO-UHFFFAOYSA-N
MW653.44 g/mol
LogP6.62
Rot. Bonds8

About [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone

[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone (PubChem CID 90741272) has the molecular formula C33H30BF6N5O2 and a molecular weight of 653.44 g/mol. Its IUPAC name is [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone
PubChem CID90741272
Molecular FormulaC33H30BF6N5O2
Molecular Weight653.44 g/mol
Exact Mass653.24
IUPAC Name[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone
SMILESC=Bc1cc(C)c2c(c1)c(O)c(CC(C)C)n2C(=O)C1=CC(CCc2cnc(C(F)(F)F)cn2)=NC(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C33H30BF6N5O2/c1-17(2)10-26-30(46)23-14-20(34-4)11-18(3)29(23)45(26)31(47)19-12-21(7-8-22-15-43-27(16-42-22)33(38,39)40)44-25(13-19)28-24(32(35,36)37)6-5-9-41-28/h5-6,9,11-12,14-17,25,46H,4,7-8,10,13H2,1-3H3
InChIKeyUQDYUIPQXJAGQO-UHFFFAOYSA-N
XLogP6.62
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone with MolForge

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Related Compounds

1-Hydroxycanthin-6-one
CID 86014459
8-Hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one
CID 162873419
Ethane;9-ethyl-4-hydroxypyrido[3,4-b]indole-5-carboxamide
CID 90796096
2-[3-Hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyridine-3-carbonyl)indol-1-ium-3-one
CID 142611343
2-[3-Hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one
CID 142611411
2-[3-Hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one
CID 147490534
2-[3-Hydroxy-1-(1-methylpyridin-1-ium-3-carbonyl)indol-2-yl]-1-(pyridine-3-carbonyl)indol-1-ium-3-one
CID 148211794
2-[3-Hydroxy-1-(pyridine-2-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-1-ium-3-one
CID 148321339
2-[3-Hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one
CID 162510779
2-[3-Hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one chloride
CID 164036247

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone?
The IUPAC name of [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone (CID 90741272) is [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone.
What is the SMILES notation for [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone?
The canonical SMILES for [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone is C=Bc1cc(C)c2c(c1)c(O)c(CC(C)C)n2C(=O)C1=CC(CCc2cnc(C(F)(F)F)cn2)=NC(c2ncccc2C(F)(F)F)C1.
What is the InChIKey of [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone?
The InChIKey is UQDYUIPQXJAGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BF6N5O2/c1-17(2)10-26-30(46)23-14-20(34-4)11-18(3)29(23)45(26)31(47)19-12-21(7-8-22-15-43-27(16-42-22)33(38,39)40)44-25(13-19)28-24(32(35,36)37)6-5-9-41-28/h5-6,9,11-12,14-17,25,46H,4,7-8,10,13H2,1-3H3.
What are the key properties of [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone?
[3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone has a molecular weight of 653.44 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-7-methyl-5-methylideneboranyl-2-(2-methylpropyl)indol-1-yl]-[6-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-2-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyridin-4-yl]methanone is sourced from PubChem (CID 90741272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).