3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole

C17H22BN — CID 135041127

IUPAC3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole
SMILESCn1cc(B2C3CCCC2CCC3)c2ccccc21
InChIInChI=1S/C17H22BN/c1-19-12-16(15-10-2-3-11-17(15)19)18-13-6-4-7-14(18)9-5-8-13/h2-3,10-14H,4-9H2,1H3
InChIKeyPVWUSLZPXHEDFK-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.99
Rot. Bonds1

About 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole

3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole (PubChem CID 135041127) has the molecular formula C17H22BN and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole.

Molecular Properties

Compound Name3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole
PubChem CID135041127
Molecular FormulaC17H22BN
Molecular Weight251.18 g/mol
Exact Mass251.18
IUPAC Name3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole
SMILESCn1cc(B2C3CCCC2CCC3)c2ccccc21
InChIInChI=1S/C17H22BN/c1-19-12-16(15-10-2-3-11-17(15)19)18-13-6-4-7-14(18)9-5-8-13/h2-3,10-14H,4-9H2,1H3
InChIKeyPVWUSLZPXHEDFK-UHFFFAOYSA-N
XLogP3.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl-(1-methylindol-3-yl)methanamine
CID 67858246
2-(1-methylindole-3-carbonyl)cyclopentane-1-carboxylic acid
CID 114391841
1-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indole
CID 3057984
1-methyl-3-(1-methylindol-3-yl)selanylindole
CID 621312
3-bromo-1-methylindole
CID 13357736
1-methyl-3-propan-2-ylindole
CID 10942942
2-cyclobutyl-N-[(1-methylindol-3-yl)methyl]ethanamine
CID 107236202
2-cyclopentyl-2-(1-methylindol-3-yl)ethanamine
CID 10633946
(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid
CID 82277342
1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,2-diamine
CID 115117392
1-methyl-3-(2-methyloxiran-2-yl)indole
CID 82468567
N-cyclopentyl-1-methylindole-3-carboxamide
CID 9209194

Frequently Asked Questions

What is the IUPAC name of 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole?
The IUPAC name of 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole (CID 135041127) is 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole.
What is the SMILES notation for 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole?
The canonical SMILES for 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole is Cn1cc(B2C3CCCC2CCC3)c2ccccc21.
What is the InChIKey of 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole?
The InChIKey is PVWUSLZPXHEDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN/c1-19-12-16(15-10-2-3-11-17(15)19)18-13-6-4-7-14(18)9-5-8-13/h2-3,10-14H,4-9H2,1H3.
What are the key properties of 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole?
3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole has a molecular weight of 251.18 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole is sourced from PubChem (CID 135041127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).