5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide

C72H62Br4F4IN9O10SZn — CID 160841796

IUPAC5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
SMILESCN(C(=O)c1cc2cc(Br)cc(F)c2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)cc(F)c2n1CC#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)cc(F)c21.O=C(O)c1cc2cc(Br)cc(F)c2[nH]1.[CH-]1CCOCC1.[Zn+]I
InChIInChI=1S/C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C5H9O.C3H6O4S.HI.Zn/c1-13-11-21(13,12-24)26-18(9-14-8-15(22)10-17(23)19(14)26)20(27)25(2)16-6-4-3-5-7-16;1-22(14-5-3-2-4-6-14)18(24)16-10-12-9-13(19)11-15(20)17(12)23(16)8-7-21;1-20(12-5-3-2-4-6-12)16(21)14-8-10-7-11(17)9-13(18)15(10)19-14;10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5;1-2-4-6-5-3-1;1-3-2-6-8(4,5)7-3;;/h3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);1H,2-5H2;3H,2H2,1H3;1H;/q;;;;-1;;;+2/p-1/t13-,21+;;;;;3-;;/m0....1../s1
InChIKeySIDBLOMRDTVQPT-GJYHBQSUSA-M
MW1833.31 g/mol
LogP18.09
Rot. Bonds9

About 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide

5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide (PubChem CID 160841796) has the molecular formula C72H62Br4F4IN9O10SZn and a molecular weight of 1833.31 g/mol. Its IUPAC name is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide.

Molecular Properties

Compound Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
PubChem CID160841796
Molecular FormulaC72H62Br4F4IN9O10SZn
Molecular Weight1833.31 g/mol
Exact Mass1826.93
IUPAC Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
SMILESCN(C(=O)c1cc2cc(Br)cc(F)c2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)cc(F)c2n1CC#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)cc(F)c21.O=C(O)c1cc2cc(Br)cc(F)c2[nH]1.[CH-]1CCOCC1.[Zn+]I
InChIInChI=1S/C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C5H9O.C3H6O4S.HI.Zn/c1-13-11-21(13,12-24)26-18(9-14-8-15(22)10-17(23)19(14)26)20(27)25(2)16-6-4-3-5-7-16;1-22(14-5-3-2-4-6-14)18(24)16-10-12-9-13(19)11-15(20)17(12)23(16)8-7-21;1-20(12-5-3-2-4-6-12)16(21)14-8-10-7-11(17)9-13(18)15(10)19-14;10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5;1-2-4-6-5-3-1;1-3-2-6-8(4,5)7-3;;/h3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);1H,2-5H2;3H,2H2,1H3;1H;/q;;;;-1;;;+2/p-1/t13-,21+;;;;;3-;;/m0....1../s1
InChIKeySIDBLOMRDTVQPT-GJYHBQSUSA-M
XLogP18.09
TPSA249.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.31
LogP ≤ 518.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide with MolForge

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Related Compounds

CID 157397111
CID 157397111
CID 159076546
CID 159076546
2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide
CID 159286067
benzyl N-[(2S)-1-[(5-bromo-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;5-bromo-1H-indole-2-carboxylic acid;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-2-carboxamide)
CID 161323067
5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-5-(oxan-4-yl)-N-phenylindole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide
CID 162042236
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
lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-bromo-5-fluoro-1H-indole-2-carboxamide;7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-fluoro-1H-indole-2-carboxamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-bromo-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydroxide;hydrochloride
CID 163797062
lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride
CID 167640277

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?
The IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide (CID 160841796) is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide.
What is the SMILES notation for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?
The canonical SMILES for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide is CN(C(=O)c1cc2cc(Br)cc(F)c2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc(Br)cc(F)c2n1CC#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)cc(F)c21.O=C(O)c1cc2cc(Br)cc(F)c2[nH]1.[CH-]1CCOCC1.[Zn+]I.
What is the InChIKey of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?
The InChIKey is SIDBLOMRDTVQPT-GJYHBQSUSA-M. The full InChI is InChI=1S/C21H17BrFN3O.C18H13BrFN3O.C16H12BrFN2O.C9H5BrFNO2.C5H9O.C3H6O4S.HI.Zn/c1-13-11-21(13,12-24)26-18(9-14-8-15(22)10-17(23)19(14)26)20(27)25(2)16-6-4-3-5-7-16;1-22(14-5-3-2-4-6-14)18(24)16-10-12-9-13(19)11-15(20)17(12)23(16)8-7-21;1-20(12-5-3-2-4-6-12)16(21)14-8-10-7-11(17)9-13(18)15(10)19-14;10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5;1-2-4-6-5-3-1;1-3-2-6-8(4,5)7-3;;/h3-10,13H,11H2,1-2H3;2-6,9-11H,8H2,1H3;2-9,19H,1H3;1-3,12H,(H,13,14);1H,2-5H2;3H,2H2,1H3;1H;/q;;;;-1;;;+2/p-1/t13-,21+;;;;;3-;;/m0....1../s1.
What are the key properties of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide?
5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide has a molecular weight of 1833.31 g/mol, XLogP of 18.09, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-1-(cyanomethyl)-7-fluoro-N-methyl-N-phenylindole-2-carboxamide;5-bromo-7-fluoro-1H-indole-2-carboxylic acid;5-bromo-7-fluoro-N-methyl-N-phenyl-1H-indole-2-carboxamide;iodozinc(1+);(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide;3,4,5,6-tetrahydro-2H-pyran-4-ide is sourced from PubChem (CID 160841796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).