5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide

C17H16BrClN4O — CID 167589219

IUPAC5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2CC3CC[C@H]2N3C#N)c(Cl)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN4O/c1-22-13-4-2-9(18)6-11(13)15(19)16(22)17(24)21-12-7-10-3-5-14(12)23(10)8-20/h2,4,6,10,12,14H,3,5,7H2,1H3,(H,21,24)/t10?,12-,14-/m1/s1
InChIKeyIEYUDTKCMPGSOV-HCGVIMEBSA-N
MW407.70 g/mol
LogP3.41
Rot. Bonds2

About 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide

5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 167589219) has the molecular formula C17H16BrClN4O and a molecular weight of 407.70 g/mol. Its IUPAC name is 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
PubChem CID167589219
Molecular FormulaC17H16BrClN4O
Molecular Weight407.70 g/mol
Exact Mass406.02
IUPAC Name5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2CC3CC[C@H]2N3C#N)c(Cl)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN4O/c1-22-13-4-2-9(18)6-11(13)15(19)16(22)17(24)21-12-7-10-3-5-14(12)23(10)8-20/h2,4,6,10,12,14H,3,5,7H2,1H3,(H,21,24)/t10?,12-,14-/m1/s1
InChIKeyIEYUDTKCMPGSOV-HCGVIMEBSA-N
XLogP3.41
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide (CID 167589219) is 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@@H]2CC3CC[C@H]2N3C#N)c(Cl)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is IEYUDTKCMPGSOV-HCGVIMEBSA-N. The full InChI is InChI=1S/C17H16BrClN4O/c1-22-13-4-2-9(18)6-11(13)15(19)16(22)17(24)21-12-7-10-3-5-14(12)23(10)8-20/h2,4,6,10,12,14H,3,5,7H2,1H3,(H,21,24)/t10?,12-,14-/m1/s1.
What are the key properties of 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide?
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 407.70 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 167589219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).