5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole

C49H62Cl2N6O — CID 162081265

IUPAC5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
SMILESC=C1Cc2cc(C(C)(C)C)cc(Cl)c2N1.CC(C)(C)c1cc(Cl)c2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2.Cc1cc(C(C)(C)C)cc2cn[nH]c12
InChIInChI=1S/C13H16ClN.C13H17NO.C12H16N2.C11H13ClN2/c1-8-5-9-6-10(13(2,3)4)7-11(14)12(9)15-8;1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h6-7,15H,1,5H2,2-4H3;5-6H,7H2,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14)
InChIKeyZCJJUHQILVZAMW-UHFFFAOYSA-N
MW821.98 g/mol
LogP13.59
Rot. Bonds

About 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole

5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole (PubChem CID 162081265) has the molecular formula C49H62Cl2N6O and a molecular weight of 821.98 g/mol. Its IUPAC name is 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole.

Molecular Properties

Compound Name5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
PubChem CID162081265
Molecular FormulaC49H62Cl2N6O
Molecular Weight821.98 g/mol
Exact Mass820.44
IUPAC Name5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
SMILESC=C1Cc2cc(C(C)(C)C)cc(Cl)c2N1.CC(C)(C)c1cc(Cl)c2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2.Cc1cc(C(C)(C)C)cc2cn[nH]c12
InChIInChI=1S/C13H16ClN.C13H17NO.C12H16N2.C11H13ClN2/c1-8-5-9-6-10(13(2,3)4)7-11(14)12(9)15-8;1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h6-7,15H,1,5H2,2-4H3;5-6H,7H2,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14)
InChIKeyZCJJUHQILVZAMW-UHFFFAOYSA-N
XLogP13.59
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 513.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole with MolForge

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Related Compounds

6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-fluoro-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-3-methyl-2H-indazole;5-tert-butyl-7-methyl-1H-indazole;methane
CID 157217283
5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-fluoro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 157830709
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-fluoro-2-methylidene-1,3-dihydroindole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole;5-tert-butyl-7-methyl-2-methylidene-1,3-dihydroindole
CID 158292425
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-fluoro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 158418890
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;bis(5-tert-butyl-1,3-dihydroindol-2-one);5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole;methane
CID 159211249
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-fluoro-2-methylidene-1,3-dihydroindole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 160001925
5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 160481818
5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-chloro-1H-indazole;bis(5-tert-butyl-1,3-dihydroindol-2-one);5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 160521901
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;bis(5-tert-butyl-1,3-dihydroindol-2-one);5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole
CID 161300164

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole?
The IUPAC name of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole (CID 162081265) is 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole.
What is the SMILES notation for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole?
The canonical SMILES for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole is C=C1Cc2cc(C(C)(C)C)cc(Cl)c2N1.CC(C)(C)c1cc(Cl)c2[nH]ncc2c1.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2.Cc1cc(C(C)(C)C)cc2cn[nH]c12.
What is the InChIKey of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole?
The InChIKey is ZCJJUHQILVZAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN.C13H17NO.C12H16N2.C11H13ClN2/c1-8-5-9-6-10(13(2,3)4)7-11(14)12(9)15-8;1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-8-5-10(12(2,3)4)6-9-7-13-14-11(8)9;1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h6-7,15H,1,5H2,2-4H3;5-6H,7H2,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14).
What are the key properties of 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole?
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole has a molecular weight of 821.98 g/mol, XLogP of 13.59, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-chloro-2-methylidene-1,3-dihydroindole;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1H-indazole is sourced from PubChem (CID 162081265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).