3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole

C26H27ClN2O — CID 143393358

IUPAC3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole
SMILESCCCc1cc(-c2n[nH]c3cc(Cl)ccc23)ccc1Oc1cccc(C(C)CC)c1
InChIInChI=1S/C26H27ClN2O/c1-4-7-19-14-20(26-23-12-11-21(27)16-24(23)28-29-26)10-13-25(19)30-22-9-6-8-18(15-22)17(3)5-2/h6,8-17H,4-5,7H2,1-3H3,(H,28,29)
InChIKeyAPBMUCGBOGYPKB-UHFFFAOYSA-N
MW418.97 g/mol
LogP8.14
Rot. Bonds7

About 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole

3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole (PubChem CID 143393358) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole
PubChem CID143393358
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole
SMILESCCCc1cc(-c2n[nH]c3cc(Cl)ccc23)ccc1Oc1cccc(C(C)CC)c1
InChIInChI=1S/C26H27ClN2O/c1-4-7-19-14-20(26-23-12-11-21(27)16-24(23)28-29-26)10-13-25(19)30-22-9-6-8-18(15-22)17(3)5-2/h6,8-17H,4-5,7H2,1-3H3,(H,28,29)
InChIKeyAPBMUCGBOGYPKB-UHFFFAOYSA-N
XLogP8.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(5-chloro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 25218426
3,5-bis(4-propan-2-yloxyphenyl)-1H-indazole
CID 134179643
US11352330, Example D2
CID 126651008
17-(4-Chlorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
CID 134144753
3-(2-Chlorophenyl)-6-(2-Fluorophenoxy)-2h-Indazole
CID 11772121
5-[4-(4-chlorophenyl)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 166625280
6-(3-ethoxyphenyl)-3-(3-ethylphenyl)-1H-indazole
CID 166627771
5-[4-(4-chlorophenyl)phenyl]-3-(4-phenylmethoxyphenyl)-1H-pyrazole
CID 166628313
3-[4-(4-chlorophenyl)phenyl]-5-(2,5-dimethoxyphenyl)-1H-pyrazole
CID 166633165
5-[4-(4-chlorophenyl)phenyl]-3-(3-phenylmethoxyphenyl)-1H-pyrazole
CID 166633732
3-chloro-5-[6-chloro-2-fluoro-3-(1H-indazol-3-ylmethyl)phenoxy]benzonitrile
CID 24737659
6-(2-fluorophenoxy)-3-(4-methoxy-2-methylphenyl)-1H-indazole
CID 11152235

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole?
The IUPAC name of 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole (CID 143393358) is 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole.
What is the SMILES notation for 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole?
The canonical SMILES for 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole is CCCc1cc(-c2n[nH]c3cc(Cl)ccc23)ccc1Oc1cccc(C(C)CC)c1.
What is the InChIKey of 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole?
The InChIKey is APBMUCGBOGYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-4-7-19-14-20(26-23-12-11-21(27)16-24(23)28-29-26)10-13-25(19)30-22-9-6-8-18(15-22)17(3)5-2/h6,8-17H,4-5,7H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole?
3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole has a molecular weight of 418.97 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-butan-2-ylphenoxy)-3-propylphenyl]-6-chloro-1H-indazole is sourced from PubChem (CID 143393358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).