6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole

C25H28BNO2S — CID 146164488

IUPAC6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
SMILESCC1(C)OB(CCC(c2ccc3sccc3c2)c2ccc3cc[nH]c3c2)OC1(C)C
InChIInChI=1S/C25H28BNO2S/c1-24(2)25(3,4)29-26(28-24)12-9-21(18-7-8-23-20(15-18)11-14-30-23)19-6-5-17-10-13-27-22(17)16-19/h5-8,10-11,13-16,21,27H,9,12H2,1-4H3
InChIKeyKWAPHWDVITYGKA-UHFFFAOYSA-N
MW417.38 g/mol
LogP7.00
Rot. Bonds5

About 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole

6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole (PubChem CID 146164488) has the molecular formula C25H28BNO2S and a molecular weight of 417.38 g/mol. Its IUPAC name is 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole.

Molecular Properties

Compound Name6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
PubChem CID146164488
Molecular FormulaC25H28BNO2S
Molecular Weight417.38 g/mol
Exact Mass417.19
IUPAC Name6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
SMILESCC1(C)OB(CCC(c2ccc3sccc3c2)c2ccc3cc[nH]c3c2)OC1(C)C
InChIInChI=1S/C25H28BNO2S/c1-24(2)25(3,4)29-26(28-24)12-9-21(18-7-8-23-20(15-18)11-14-30-23)19-6-5-17-10-13-27-22(17)16-19/h5-8,10-11,13-16,21,27H,9,12H2,1-4H3
InChIKeyKWAPHWDVITYGKA-UHFFFAOYSA-N
XLogP7.00
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The IUPAC name of 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole (CID 146164488) is 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole.
What is the SMILES notation for 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The canonical SMILES for 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole is CC1(C)OB(CCC(c2ccc3sccc3c2)c2ccc3cc[nH]c3c2)OC1(C)C.
What is the InChIKey of 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The InChIKey is KWAPHWDVITYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BNO2S/c1-24(2)25(3,4)29-26(28-24)12-9-21(18-7-8-23-20(15-18)11-14-30-23)19-6-5-17-10-13-27-22(17)16-19/h5-8,10-11,13-16,21,27H,9,12H2,1-4H3.
What are the key properties of 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole has a molecular weight of 417.38 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-benzothiophen-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole is sourced from PubChem (CID 146164488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).