3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole

C18H23BFNO2 — CID 171114092

IUPAC3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole
SMILESCC(Cc1c[nH]c2ccccc12)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFNO2/c1-12(10-13-11-21-15-9-7-6-8-14(13)15)16(20)19-22-17(2,3)18(4,5)23-19/h6-9,11,21H,10H2,1-5H3
InChIKeyUWBDNPXWNRPHKH-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.59
Rot. Bonds3

About 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole

3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole (PubChem CID 171114092) has the molecular formula C18H23BFNO2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole.

Molecular Properties

Compound Name3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole
PubChem CID171114092
Molecular FormulaC18H23BFNO2
Molecular Weight315.20 g/mol
Exact Mass315.18
IUPAC Name3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole
SMILESCC(Cc1c[nH]c2ccccc12)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFNO2/c1-12(10-13-11-21-15-9-7-6-8-14(13)15)16(20)19-22-17(2,3)18(4,5)23-19/h6-9,11,21H,10H2,1-5H3
InChIKeyUWBDNPXWNRPHKH-UHFFFAOYSA-N
XLogP4.59
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole?
The IUPAC name of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole (CID 171114092) is 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole.
What is the SMILES notation for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole?
The canonical SMILES for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole is CC(Cc1c[nH]c2ccccc12)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole?
The InChIKey is UWBDNPXWNRPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFNO2/c1-12(10-13-11-21-15-9-7-6-8-14(13)15)16(20)19-22-17(2,3)18(4,5)23-19/h6-9,11,21H,10H2,1-5H3.
What are the key properties of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole?
3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole has a molecular weight of 315.20 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-indole is sourced from PubChem (CID 171114092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).