CID 159289295

C22H27BN4NaO — CID 159289295

IUPAC—
SMILESC[C@H](N)C(=O)c1c[nH]c2ccccc12.C[C@H](N)Cc1c[nH]c2ccccc12.[B].[H-].[Na+]
InChIInChI=1S/C11H12N2O.C11H14N2.B.Na.H/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;;;/h2-7,13H,12H2,1H3;2-5,7-8,13H,6,12H2,1H3;;;/q;;;+1;-1/t7-;8-;;;/m00.../s1
InChIKeyDMWPQLCXEDGRQN-YMHVJCOXSA-N
MW397.29 g/mol
LogP0.49
Rot. Bonds4

About CID 159289295

CID 159289295 (PubChem CID 159289295) has the molecular formula C22H27BN4NaO and a molecular weight of 397.29 g/mol.

Molecular Properties

Compound NameCID 159289295
PubChem CID159289295
Molecular FormulaC22H27BN4NaO
Molecular Weight397.29 g/mol
Exact Mass397.22
IUPAC Name—
SMILESC[C@H](N)C(=O)c1c[nH]c2ccccc12.C[C@H](N)Cc1c[nH]c2ccccc12.[B].[H-].[Na+]
InChIInChI=1S/C11H12N2O.C11H14N2.B.Na.H/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;;;/h2-7,13H,12H2,1H3;2-5,7-8,13H,6,12H2,1H3;;;/q;;;+1;-1/t7-;8-;;;/m00.../s1
InChIKeyDMWPQLCXEDGRQN-YMHVJCOXSA-N
XLogP0.49
TPSA100.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
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CID 19078905
3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one
CID 141140938
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
(2R)-4-amino-1-(1H-indol-3-yl)pentan-2-ol;carbon dioxide
CID 123364980

Frequently Asked Questions

What is the IUPAC name of CID 159289295?
The IUPAC name of CID 159289295 (CID 159289295) is not available.
What is the SMILES notation for CID 159289295?
The canonical SMILES for CID 159289295 is C[C@H](N)C(=O)c1c[nH]c2ccccc12.C[C@H](N)Cc1c[nH]c2ccccc12.[B].[H-].[Na+].
What is the InChIKey of CID 159289295?
The InChIKey is DMWPQLCXEDGRQN-YMHVJCOXSA-N. The full InChI is InChI=1S/C11H12N2O.C11H14N2.B.Na.H/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;;;/h2-7,13H,12H2,1H3;2-5,7-8,13H,6,12H2,1H3;;;/q;;;+1;-1/t7-;8-;;;/m00.../s1.
What are the key properties of CID 159289295?
CID 159289295 has a molecular weight of 397.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159289295 is sourced from PubChem (CID 159289295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).