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

C34H46BrIN6O4 — CID 158387816

IUPAC5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/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)
InChIKeyGWOPZMBEOWGMMJ-UHFFFAOYSA-N
MW809.59 g/mol
LogP8.82
Rot. Bonds1

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

5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate (PubChem CID 158387816) has the molecular formula C34H46BrIN6O4 and a molecular weight of 809.59 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.

Molecular Properties

Compound Name5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
PubChem CID158387816
Molecular FormulaC34H46BrIN6O4
Molecular Weight809.59 g/mol
Exact Mass808.18
IUPAC Name5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/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)
InChIKeyGWOPZMBEOWGMMJ-UHFFFAOYSA-N
XLogP8.82
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.59
LogP ≤ 58.82
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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Launch Full Analysis

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
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
5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate;methane
CID 159899699
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?
The IUPAC name of 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate (CID 158387816) is 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate.
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?
The canonical SMILES for 5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate is Brc1ccc2[nH]ncc2c1.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?
The InChIKey is GWOPZMBEOWGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/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).
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?
5-bromo-1H-indazole;tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate has a molecular weight of 809.59 g/mol, XLogP of 8.82, 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 is sourced from PubChem (CID 158387816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).