5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide

C21H17BrFN3O — CID 134385512

IUPAC5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide
SMILESC[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)cc(F)c21
InChIInChI=1S/C21H17BrFN3O/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/h3-10,13H,11H2,1-2H3/t13-,21+/m0/s1
InChIKeyROCFKCXNLNNABH-YEJXKQKISA-N
MW426.29 g/mol
LogP5.08
Rot. Bonds3

About 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide

5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide (PubChem CID 134385512) has the molecular formula C21H17BrFN3O and a molecular weight of 426.29 g/mol. Its IUPAC name is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide
PubChem CID134385512
Molecular FormulaC21H17BrFN3O
Molecular Weight426.29 g/mol
Exact Mass425.05
IUPAC Name5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide
SMILESC[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)cc(F)c21
InChIInChI=1S/C21H17BrFN3O/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/h3-10,13H,11H2,1-2H3/t13-,21+/m0/s1
InChIKeyROCFKCXNLNNABH-YEJXKQKISA-N
XLogP5.08
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide (CID 134385512) is 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide.
What is the SMILES notation for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide?
The canonical SMILES for 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide is C[C@H]1C[C@]1(C#N)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)cc(F)c21.
What is the InChIKey of 5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide?
The InChIKey is ROCFKCXNLNNABH-YEJXKQKISA-N. The full InChI is InChI=1S/C21H17BrFN3O/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/h3-10,13H,11H2,1-2H3/t13-,21+/m0/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-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide has a molecular weight of 426.29 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 134385512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).