5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane

C35H50BrIN6O4 — CID 159899699

IUPAC5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane
SMILESBrc1ccc2[nH]ncc2c1.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2.CH4/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-7-5(3-6)4-9-10-7;/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);8H,4-7H2,1-3H3;1-4H,(H,9,10);1H4
InChIKeyNVUJDFILSIJCML-UHFFFAOYSA-N
MW825.63 g/mol
LogP9.46
Rot. Bonds1

About 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane

5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane (PubChem CID 159899699) has the molecular formula C35H50BrIN6O4 and a molecular weight of 825.63 g/mol. Its IUPAC name is 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane.

Molecular Properties

Compound Name5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane
PubChem CID159899699
Molecular FormulaC35H50BrIN6O4
Molecular Weight825.63 g/mol
Exact Mass824.21
IUPAC Name5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane
SMILESBrc1ccc2[nH]ncc2c1.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2.CH4/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-7-5(3-6)4-9-10-7;/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);8H,4-7H2,1-3H3;1-4H,(H,9,10);1H4
InChIKeyNVUJDFILSIJCML-UHFFFAOYSA-N
XLogP9.46
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.63
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;deuterioethane;5-piperidin-4-yl-1H-indazole;2,2,2-trifluoroacetaldehyde
CID 160047401
5-Bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
CID 70058568
5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride
CID 157748622
5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
CID 158387816
tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole
CID 158470090
5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride
CID 159653746
tert-butyl 4-(1H-indazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(3-iodo-2H-indazol-6-yl)piperazine-1-carboxylate
CID 160040018
5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride
CID 162159365
tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1H-indazole
CID 175932576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane?
The IUPAC name of 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane (CID 159899699) is 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane.
What is the SMILES notation for 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane?
The canonical SMILES for 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane is Brc1ccc2[nH]ncc2c1.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane?
The InChIKey is NVUJDFILSIJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2.CH4/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-7-5(3-6)4-9-10-7;/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);8H,4-7H2,1-3H3;1-4H,(H,9,10);1H4.
What are the key properties of 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane?
5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane has a molecular weight of 825.63 g/mol, XLogP of 9.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane is sourced from PubChem (CID 159899699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).