di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane

C21H34BN — CID 101156509

IUPACdi(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane
SMILESCCC(C)B(Cn1c(C(C)CC)cc2ccccc21)C(C)CC
InChIInChI=1S/C21H34BN/c1-7-16(4)21-14-19-12-10-11-13-20(19)23(21)15-22(17(5)8-2)18(6)9-3/h10-14,16-18H,7-9,15H2,1-6H3
InChIKeyOUSYZWSTYFJSLB-UHFFFAOYSA-N
MW311.32 g/mol
LogP6.79
Rot. Bonds8

About di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane

di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane (PubChem CID 101156509) has the molecular formula C21H34BN and a molecular weight of 311.32 g/mol. Its IUPAC name is di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane.

Molecular Properties

Compound Namedi(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane
PubChem CID101156509
Molecular FormulaC21H34BN
Molecular Weight311.32 g/mol
Exact Mass311.28
IUPAC Namedi(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane
SMILESCCC(C)B(Cn1c(C(C)CC)cc2ccccc21)C(C)CC
InChIInChI=1S/C21H34BN/c1-7-16(4)21-14-19-12-10-11-13-20(19)23(21)15-22(17(5)8-2)18(6)9-3/h10-14,16-18H,7-9,15H2,1-6H3
InChIKeyOUSYZWSTYFJSLB-UHFFFAOYSA-N
XLogP6.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.32
LogP ≤ 56.79
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

1-[1-(2-ethylbutyl)indol-2-yl]-N-methylmethanamine
CID 82924833
1-(2-ethylbutyl)-2-methylindole
CID 82925203
1-[1-(2-methylpropyl)indol-2-yl]ethanamine
CID 115107050
2-ethyl-1-hydroxyindole
CID 22747467
1-nonyl-2-propylindole
CID 19869956
(2S)-1-(2-methylindol-1-yl)propan-2-ol
CID 177480957
2-(2-propylindol-1-yl)acetic acid
CID 139491348
2-(ethoxymethyl)-1-ethylindole
CID 117173973
3-(4-aminobutan-2-yl)-1-ethylquinolin-2-one
CID 116985536
3-[1-(cyclopentylmethyl)indol-2-yl]butanoic acid
CID 117119019
2-(2-methylpropyl)indole-1-carbaldehyde
CID 53309306
1-(1-methylindol-2-yl)butan-2-amine
CID 131504320

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane?
The IUPAC name of di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane (CID 101156509) is di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane.
What is the SMILES notation for di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane?
The canonical SMILES for di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane is CCC(C)B(Cn1c(C(C)CC)cc2ccccc21)C(C)CC.
What is the InChIKey of di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane?
The InChIKey is OUSYZWSTYFJSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BN/c1-7-16(4)21-14-19-12-10-11-13-20(19)23(21)15-22(17(5)8-2)18(6)9-3/h10-14,16-18H,7-9,15H2,1-6H3.
What are the key properties of di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane?
di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane has a molecular weight of 311.32 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)-[(2-butan-2-ylindol-1-yl)methyl]borane is sourced from PubChem (CID 101156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).