N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide

C17H21BrN4O — CID 68600959

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(CCBr)ccc12
InChIInChI=1S/C17H21BrN4O/c18-6-3-11-1-2-13-14(9-11)20-21-16(13)17(23)19-15-10-22-7-4-12(15)5-8-22/h1-2,9,12,15H,3-8,10H2,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyHTRCDYYUNQYFCE-OAHLLOKOSA-N
MW377.29 g/mol
LogP2.32
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide (PubChem CID 68600959) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
PubChem CID68600959
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(CCBr)ccc12
InChIInChI=1S/C17H21BrN4O/c18-6-3-11-1-2-13-14(9-11)20-21-16(13)17(23)19-15-10-22-7-4-12(15)5-8-22/h1-2,9,12,15H,3-8,10H2,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyHTRCDYYUNQYFCE-OAHLLOKOSA-N
XLogP2.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1-bromocyclopropyl)-1H-indazole-3-carboxamide
CID 69111946
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1H-indazole-3-carboxamide
CID 10363115
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
CID 73069346
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-cyclohexyl-1H-indazole-3-carboxamide
CID 67231262
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1H-indazole-3-carboxamide
CID 58578011
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
CID 11631406
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide (CID 68600959) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(CCBr)ccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide?
The InChIKey is HTRCDYYUNQYFCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21BrN4O/c18-6-3-11-1-2-13-14(9-11)20-21-16(13)17(23)19-15-10-22-7-4-12(15)5-8-22/h1-2,9,12,15H,3-8,10H2,(H,19,23)(H,20,21)/t15-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 68600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).