5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride

C89H72Br5ClF5N13O12S — CID 162238142

IUPAC5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride
SMILESCN(C(=O)c1cc2cc(Br)c(F)cc2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)c(F)cc2n1CC#N)c1ccccc1.C[C@@H]1COS(=O)(=O)O1.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.Cl.O=C(O)c1cc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C22H18BrFN4O3.C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C3H6O4S.ClH/c1-12-11-22(12,20-25-21(30)31-26-20)28-17-10-16(24)15(23)8-13(17)9-18(28)19(29)27(2)14-6-4-3-5-7-14;1-13-11-21(13,12-24)26-18-10-17(23)16(22)8-14(18)9-19(26)20(27)25(2)15-6-4-3-5-7-15;1-22(13-5-3-2-4-6-13)18(24)17-10-12-9-14(19)15(20)11-16(12)23(17)8-7-21;1-20(11-5-3-2-4-6-11)16(21)15-8-10-7-12(17)13(18)9-14(10)19-15;10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11;1-3-2-6-8(4,5)7-3;/h3-10,12H,11H2,1-2H3,(H,25,26,30);3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);3H,2H2,1H3;1H/t12-,22-;13-,21+;;;;3-;/m00...1./s1
InChIKeyOYTYSPAOTQDTCY-JKNPVXHPSA-N
MW2077.66 g/mol
LogP20.90
Rot. Bonds13

About 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride

5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride (PubChem CID 162238142) has the molecular formula C89H72Br5ClF5N13O12S and a molecular weight of 2077.66 g/mol. Its IUPAC name is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride.

Molecular Properties

Compound Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride
PubChem CID162238142
Molecular FormulaC89H72Br5ClF5N13O12S
Molecular Weight2077.66 g/mol
Exact Mass2071.07
IUPAC Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride
SMILESCN(C(=O)c1cc2cc(Br)c(F)cc2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)c(F)cc2n1CC#N)c1ccccc1.C[C@@H]1COS(=O)(=O)O1.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.Cl.O=C(O)c1cc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C22H18BrFN4O3.C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C3H6O4S.ClH/c1-12-11-22(12,20-25-21(30)31-26-20)28-17-10-16(24)15(23)8-13(17)9-18(28)19(29)27(2)14-6-4-3-5-7-14;1-13-11-21(13,12-24)26-18-10-17(23)16(22)8-14(18)9-19(26)20(27)25(2)15-6-4-3-5-7-15;1-22(13-5-3-2-4-6-13)18(24)17-10-12-9-14(19)15(20)11-16(12)23(17)8-7-21;1-20(11-5-3-2-4-6-11)16(21)15-8-10-7-12(17)13(18)9-14(10)19-15;10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11;1-3-2-6-8(4,5)7-3;/h3-10,12H,11H2,1-2H3,(H,25,26,30);3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);3H,2H2,1H3;1H/t12-,22-;13-,21+;;;;3-;/m00...1./s1
InChIKeyOYTYSPAOTQDTCY-JKNPVXHPSA-N
XLogP20.90
TPSA323.98 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.66
LogP ≤ 520.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride?
The IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride (CID 162238142) is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride.
What is the SMILES notation for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride?
The canonical SMILES for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride is CN(C(=O)c1cc2cc(Br)c(F)cc2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)c(F)cc2n1CC#N)c1ccccc1.C[C@@H]1COS(=O)(=O)O1.C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)c(F)cc21.Cl.O=C(O)c1cc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride?
The InChIKey is OYTYSPAOTQDTCY-JKNPVXHPSA-N. The full InChI is InChI=1S/C22H18BrFN4O3.C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C3H6O4S.ClH/c1-12-11-22(12,20-25-21(30)31-26-20)28-17-10-16(24)15(23)8-13(17)9-18(28)19(29)27(2)14-6-4-3-5-7-14;1-13-11-21(13,12-24)26-18-10-17(23)16(22)8-14(18)9-19(26)20(27)25(2)15-6-4-3-5-7-15;1-22(13-5-3-2-4-6-13)18(24)17-10-12-9-14(19)15(20)11-16(12)23(17)8-7-21;1-20(11-5-3-2-4-6-11)16(21)15-8-10-7-12(17)13(18)9-14(10)19-15;10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11;1-3-2-6-8(4,5)7-3;/h3-10,12H,11H2,1-2H3,(H,25,26,30);3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);3H,2H2,1H3;1H/t12-,22-;13-,21+;;;;3-;/m00...1./s1.
What are the key properties of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride?
5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride has a molecular weight of 2077.66 g/mol, XLogP of 20.90, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-6-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-1H-indole-2-carboxylic acid;5-bromo-6-fluoro-N-methyl-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-N-phenylindole-2-carboxamide;5-bromo-6-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;hydrochloride is sourced from PubChem (CID 162238142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).