5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole

C41H49FN2OS — CID 166938226

IUPAC5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1ccc2[nH]c(C(C)(C)CC(C)c3ccc4oc(C(C)CCC(C)c5ccc6sc(C(C)C)nc6c5)cc4c3)c(F)c2c1
InChIInChI=1S/C41H49FN2OS/c1-23(2)28-12-15-33-32(19-28)38(42)39(43-33)41(8,9)22-27(7)29-13-16-35-31(18-29)21-36(45-35)26(6)11-10-25(5)30-14-17-37-34(20-30)44-40(46-37)24(3)4/h12-21,23-27,43H,10-11,22H2,1-9H3
InChIKeyGWIJBSWXTFWCOU-UHFFFAOYSA-N
MW636.92 g/mol
LogP13.07
Rot. Bonds11

About 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole

5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole (PubChem CID 166938226) has the molecular formula C41H49FN2OS and a molecular weight of 636.92 g/mol. Its IUPAC name is 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole
PubChem CID166938226
Molecular FormulaC41H49FN2OS
Molecular Weight636.92 g/mol
Exact Mass636.35
IUPAC Name5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1ccc2[nH]c(C(C)(C)CC(C)c3ccc4oc(C(C)CCC(C)c5ccc6sc(C(C)C)nc6c5)cc4c3)c(F)c2c1
InChIInChI=1S/C41H49FN2OS/c1-23(2)28-12-15-33-32(19-28)38(42)39(43-33)41(8,9)22-27(7)29-13-16-35-31(18-29)21-36(45-35)26(6)11-10-25(5)30-14-17-37-34(20-30)44-40(46-37)24(3)4/h12-21,23-27,43H,10-11,22H2,1-9H3
InChIKeyGWIJBSWXTFWCOU-UHFFFAOYSA-N
XLogP13.07
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole (CID 166938226) is 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole is CC(C)c1ccc2[nH]c(C(C)(C)CC(C)c3ccc4oc(C(C)CCC(C)c5ccc6sc(C(C)C)nc6c5)cc4c3)c(F)c2c1.
What is the InChIKey of 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is GWIJBSWXTFWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN2OS/c1-23(2)28-12-15-33-32(19-28)38(42)39(43-33)41(8,9)22-27(7)29-13-16-35-31(18-29)21-36(45-35)26(6)11-10-25(5)30-14-17-37-34(20-30)44-40(46-37)24(3)4/h12-21,23-27,43H,10-11,22H2,1-9H3.
What are the key properties of 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole?
5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 636.92 g/mol, XLogP of 13.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 166938226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).