tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate

C22H26ClN3O3 — CID 70560487

IUPACtert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
SMILESCCC(CO)(c1ccc(Cl)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C22H26ClN3O3/c1-5-22(14-27,15-9-11-16(23)12-10-15)26-19-8-6-7-18(17(19)13-24-26)25-20(28)29-21(2,3)4/h6-13,27H,5,14H2,1-4H3,(H,25,28)
InChIKeyQWHFHNRFUMURTI-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.18
Rot. Bonds5

About tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate

tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate (PubChem CID 70560487) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
PubChem CID70560487
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nametert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
SMILESCCC(CO)(c1ccc(Cl)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C22H26ClN3O3/c1-5-22(14-27,15-9-11-16(23)12-10-15)26-19-8-6-7-18(17(19)13-24-26)25-20(28)29-21(2,3)4/h6-13,27H,5,14H2,1-4H3,(H,25,28)
InChIKeyQWHFHNRFUMURTI-UHFFFAOYSA-N
XLogP5.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate (CID 70560487) is tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate is CCC(CO)(c1ccc(Cl)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The InChIKey is QWHFHNRFUMURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-5-22(14-27,15-9-11-16(23)12-10-15)26-19-8-6-7-18(17(19)13-24-26)25-20(28)29-21(2,3)4/h6-13,27H,5,14H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate has a molecular weight of 415.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]carbamate is sourced from PubChem (CID 70560487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).