2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole

C14H22BNO2 — CID 176793059

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole
SMILESCC1(C)OB(c2cc3c([nH]2)CCCC3)OC1(C)C
InChIInChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-10-7-5-6-8-11(10)16-12/h9,16H,5-8H2,1-4H3
InChIKeyOQJOUFSOUVRXPN-UHFFFAOYSA-N
MW247.15 g/mol
LogP2.19
Rot. Bonds1

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole (PubChem CID 176793059) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole
PubChem CID176793059
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole
SMILESCC1(C)OB(c2cc3c([nH]2)CCCC3)OC1(C)C
InChIInChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-10-7-5-6-8-11(10)16-12/h9,16H,5-8H2,1-4H3
InChIKeyOQJOUFSOUVRXPN-UHFFFAOYSA-N
XLogP2.19
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.19
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

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 155970522
2-(3-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11313863
2-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 11819082
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-ol
CID 155672392
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-ol
CID 166152937
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
2-cycloheptyl-4,5,6,7-tetrahydro-1H-indole
CID 173178556
6,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-1H-indole
CID 163856973
4,4,5,5-tetramethyl-2-(2-methylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 59238681

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole (CID 176793059) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole is CC1(C)OB(c2cc3c([nH]2)CCCC3)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole?
The InChIKey is OQJOUFSOUVRXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-10-7-5-6-8-11(10)16-12/h9,16H,5-8H2,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole has a molecular weight of 247.15 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole is sourced from PubChem (CID 176793059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).