6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C32H30BCl2F2IN6O2 — CID 157174981

IUPAC6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cc3c(F)cccc3[nH]2)OC1(C)C.Nc1cnc(Cl)cc1-c1cc2c(F)cccc2[nH]1.Nc1cnc(Cl)cc1I
InChIInChI=1S/C14H17BFNO2.C13H9ClFN3.C5H4ClIN2/c1-13(2)14(3,4)19-15(18-13)12-8-9-10(16)6-5-7-11(9)17-12;14-13-5-8(10(16)6-17-13)12-4-7-9(15)2-1-3-11(7)18-12;6-5-1-3(7)4(8)2-9-5/h5-8,17H,1-4H3;1-6,18H,16H2;1-2H,8H2
InChIKeyANXBJOXPDDKSDG-UHFFFAOYSA-N
MW777.25 g/mol
LogP8.13
Rot. Bonds2

About 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 157174981) has the molecular formula C32H30BCl2F2IN6O2 and a molecular weight of 777.25 g/mol. Its IUPAC name is 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID157174981
Molecular FormulaC32H30BCl2F2IN6O2
Molecular Weight777.25 g/mol
Exact Mass776.09
IUPAC Name6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cc3c(F)cccc3[nH]2)OC1(C)C.Nc1cnc(Cl)cc1-c1cc2c(F)cccc2[nH]1.Nc1cnc(Cl)cc1I
InChIInChI=1S/C14H17BFNO2.C13H9ClFN3.C5H4ClIN2/c1-13(2)14(3,4)19-15(18-13)12-8-9-10(16)6-5-7-11(9)17-12;14-13-5-8(10(16)6-17-13)12-4-7-9(15)2-1-3-11(7)18-12;6-5-1-3(7)4(8)2-9-5/h5-8,17H,1-4H3;1-6,18H,16H2;1-2H,8H2
InChIKeyANXBJOXPDDKSDG-UHFFFAOYSA-N
XLogP8.13
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane
CID 144763826
9-[3-[2-Chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 148666124
carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;vanadium
CID 157818535
3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158405253
2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
CID 158459833
2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 158752252
3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159306425
tert-butyl 2-(2-chloro-4-pyridinyl)indole-1-carboxylate;2-(2-chloro-4-pyridinyl)-1H-indole
CID 159513606
2-chloro-4-phenylpyridine;2-iodo-9H-carbazole;2-(4-phenyl-2-pyridinyl)-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159702700
magnesium;1-chloro-9H-pyrido[3,4-b]indole;ethane;1-ethyl-9H-pyrido[3,4-b]indole;bromide
CID 159822369
5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 159828930
tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate
CID 159857322

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 157174981) is 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2cc3c(F)cccc3[nH]2)OC1(C)C.Nc1cnc(Cl)cc1-c1cc2c(F)cccc2[nH]1.Nc1cnc(Cl)cc1I.
What is the InChIKey of 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is ANXBJOXPDDKSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO2.C13H9ClFN3.C5H4ClIN2/c1-13(2)14(3,4)19-15(18-13)12-8-9-10(16)6-5-7-11(9)17-12;14-13-5-8(10(16)6-17-13)12-4-7-9(15)2-1-3-11(7)18-12;6-5-1-3(7)4(8)2-9-5/h5-8,17H,1-4H3;1-6,18H,16H2;1-2H,8H2.
What are the key properties of 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 777.25 g/mol, XLogP of 8.13, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 157174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).