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

C23H28BNO2 — CID 146164362

IUPAC4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
SMILESCC1(C)OB(CCC(c2ccccc2)c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C23H28BNO2/c1-22(2)23(3,4)27-24(26-22)15-13-18(17-9-6-5-7-10-17)19-11-8-12-21-20(19)14-16-25-21/h5-12,14,16,18,25H,13,15H2,1-4H3
InChIKeyLLAIUMPVMUXDCF-UHFFFAOYSA-N
MW361.29 g/mol
LogP5.78
Rot. Bonds5

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

4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole (PubChem CID 146164362) has the molecular formula C23H28BNO2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole.

Molecular Properties

Compound Name4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
PubChem CID146164362
Molecular FormulaC23H28BNO2
Molecular Weight361.29 g/mol
Exact Mass361.22
IUPAC Name4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
SMILESCC1(C)OB(CCC(c2ccccc2)c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C23H28BNO2/c1-22(2)23(3,4)27-24(26-22)15-13-18(17-9-6-5-7-10-17)19-11-8-12-21-20(19)14-16-25-21/h5-12,14,16,18,25H,13,15H2,1-4H3
InChIKeyLLAIUMPVMUXDCF-UHFFFAOYSA-N
XLogP5.78
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.29
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Skatole
CID 6736
N,N-Dimethyltryptamine
CID 6089
Lysergic acid amide
CID 442072
Methyltryptamine
CID 6088
3,3'-Diindolylmethane
CID 3071
(-)-Agroclavine
CID 73484
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
N,N-Diethyltryptamine
CID 6090
6,8-Dimethyl-8,9-didehydroergoline
CID 287403
Indole, 3-((4-methylpiperidino)methyl)-
CID 30438
N,N-Dipropyltryptamine
CID 6091

Frequently Asked Questions

What is the IUPAC name of 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The IUPAC name of 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole (CID 146164362) is 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole.
What is the SMILES notation for 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The canonical SMILES for 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole is CC1(C)OB(CCC(c2ccccc2)c2cccc3[nH]ccc23)OC1(C)C.
What is the InChIKey of 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
The InChIKey is LLAIUMPVMUXDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BNO2/c1-22(2)23(3,4)27-24(26-22)15-13-18(17-9-6-5-7-10-17)19-11-8-12-21-20(19)14-16-25-21/h5-12,14,16,18,25H,13,15H2,1-4H3.
What are the key properties of 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole?
4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole has a molecular weight of 361.29 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole is sourced from PubChem (CID 146164362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).