N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide

C16H18BrN3O — CID 91413748

IUPACN-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide
SMILESC=C1CCC(NC(=O)c2nn(C)c3ccccc23)C(Br)C1
InChIInChI=1S/C16H18BrN3O/c1-10-7-8-13(12(17)9-10)18-16(21)15-11-5-3-4-6-14(11)20(2)19-15/h3-6,12-13H,1,7-9H2,2H3,(H,18,21)
InChIKeyHBAQPDWADQUYRX-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.18
Rot. Bonds2

About N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide

N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide (PubChem CID 91413748) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide
PubChem CID91413748
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide
SMILESC=C1CCC(NC(=O)c2nn(C)c3ccccc23)C(Br)C1
InChIInChI=1S/C16H18BrN3O/c1-10-7-8-13(12(17)9-10)18-16(21)15-11-5-3-4-6-14(11)20(2)19-15/h3-6,12-13H,1,7-9H2,2H3,(H,18,21)
InChIKeyHBAQPDWADQUYRX-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylindazole-3-carboxamide
CID 103120378
N-(2-hydroxycyclohexyl)-1-methylindazole-3-carboxamide
CID 103120150
N-(2-aminocyclopropyl)-1-methylindazole-3-carboxamide
CID 103120569
1-methyl-N-(4-methylpyrrolidin-3-yl)indazole-3-carboxamide
CID 103117381
1-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide
CID 103119724
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-1-methylindazole-3-carboxamide
CID 121413863
(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
CID 103122439
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;hydrochloride
CID 6918003
methanesulfonic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 71728255
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;sulfuric acid
CID 46912690
N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide
CID 91457088

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide (CID 91413748) is N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide is C=C1CCC(NC(=O)c2nn(C)c3ccccc23)C(Br)C1.
What is the InChIKey of N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide?
The InChIKey is HBAQPDWADQUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-7-8-13(12(17)9-10)18-16(21)15-11-5-3-4-6-14(11)20(2)19-15/h3-6,12-13H,1,7-9H2,2H3,(H,18,21).
What are the key properties of N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide?
N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 91413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).