CID 155733647

C12H13B3N2 — CID 155733647

IUPAC—
SMILES[B]C(c1c[nH]c2ccccc12)C([B])([B])N(C)C
InChIInChI=1S/C12H13B3N2/c1-17(2)12(14,15)11(13)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,16H,1-2H3
InChIKeyHEZVIJKUKSDJSH-UHFFFAOYSA-N
MW217.69 g/mol
LogP0.93
Rot. Bonds3

About CID 155733647

CID 155733647 (PubChem CID 155733647) has the molecular formula C12H13B3N2 and a molecular weight of 217.69 g/mol.

Molecular Properties

Compound NameCID 155733647
PubChem CID155733647
Molecular FormulaC12H13B3N2
Molecular Weight217.69 g/mol
Exact Mass218.14
IUPAC Name—
SMILES[B]C(c1c[nH]c2ccccc12)C([B])([B])N(C)C
InChIInChI=1S/C12H13B3N2/c1-17(2)12(14,15)11(13)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,16H,1-2H3
InChIKeyHEZVIJKUKSDJSH-UHFFFAOYSA-N
XLogP0.93
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.69
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 155733647 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-N',N'-dimethylmethanediamine
CID 116909089
3-propan-2-yl-1H-indole
CID 12534824
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534
CID 167469094
CID 167469094
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
N-methyl-N-propan-2-yl-1H-indol-3-amine
CID 117043889
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
1-chloro-1-(1H-indol-3-yl)-N-methylmethanamine
CID 116962085
3-[chloro(methoxy)methyl]-1H-indole
CID 67187607
2-(1H-indol-3-yl)propan-1-amine
CID 6452095

Frequently Asked Questions

What is the IUPAC name of CID 155733647?
The IUPAC name of CID 155733647 (CID 155733647) is not available.
What is the SMILES notation for CID 155733647?
The canonical SMILES for CID 155733647 is [B]C(c1c[nH]c2ccccc12)C([B])([B])N(C)C.
What is the InChIKey of CID 155733647?
The InChIKey is HEZVIJKUKSDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B3N2/c1-17(2)12(14,15)11(13)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,16H,1-2H3.
What are the key properties of CID 155733647?
CID 155733647 has a molecular weight of 217.69 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155733647 is sourced from PubChem (CID 155733647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).