tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate

C22H27BrN4O4 — CID 140959023

IUPACtert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H27BrN4O4/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19/h8-10,19H,4-7,12-14H2,1-3H3
InChIKeyNGEBDEOIKWOLNE-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate

tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate (PubChem CID 140959023) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate
PubChem CID140959023
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Nametert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H27BrN4O4/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19/h8-10,19H,4-7,12-14H2,1-3H3
InChIKeyNGEBDEOIKWOLNE-UHFFFAOYSA-N
XLogP4.64
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[[5-bromo-4-(2,2,2-trifluoroethoxy)indazol-2-yl]methyl]piperidine-1-carboxylate
CID 89602043
Tert-butyl 3-[2-[6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137459567
4-Bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile
CID 177195557
Tert-butyl 6-bromo-4-methoxy-1h-indazole-1-carboxylate
CID 59615298
5-Bromo-4-butoxy-1-(oxan-2-yl)indazole
CID 68081275
Ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate
CID 69190074
4-bromo-6-methoxy-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 71272652
Tert-butyl 4-[(5-bromo-4-ethoxyindazol-2-yl)methyl]piperidine-1-carboxylate
CID 89601935
Tert-butyl 4-(5-bromo-4-butoxyindazol-1-yl)piperidine-1-carboxylate
CID 89856386
Tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate
CID 90107938
6-bromo-2-ethyl-4-methoxy-2H-indazole
CID 90309029
6-bromo-1-ethyl-4-methoxy-1H-indazole
CID 90309099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate (CID 140959023) is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate?
The InChIKey is NGEBDEOIKWOLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19/h8-10,19H,4-7,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate?
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate has a molecular weight of 491.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate is sourced from PubChem (CID 140959023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).