CID 156836272

C13H17BN2O3 — CID 156836272

IUPAC—
SMILES[B]C(C)(O)N(C)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H17BN2O3/c1-12(14,17)16(2)13(18,19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15,17-19H,7H2,1-2H3
InChIKeyPDMCZMKVHMEEGD-UHFFFAOYSA-N
MW260.10 g/mol
LogP0.12
Rot. Bonds4

About CID 156836272

CID 156836272 (PubChem CID 156836272) has the molecular formula C13H17BN2O3 and a molecular weight of 260.10 g/mol.

Molecular Properties

Compound NameCID 156836272
PubChem CID156836272
Molecular FormulaC13H17BN2O3
Molecular Weight260.10 g/mol
Exact Mass260.13
IUPAC Name—
SMILES[B]C(C)(O)N(C)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H17BN2O3/c1-12(14,17)16(2)13(18,19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15,17-19H,7H2,1-2H3
InChIKeyPDMCZMKVHMEEGD-UHFFFAOYSA-N
XLogP0.12
TPSA79.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 156836272 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-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol
CID 156836178
CID 156836279
CID 156836279
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
CID 176716293
CID 176716293
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
N-(2-hydroxy-2-methylpropyl)-4-(1H-indol-3-yl)-N-methylbutanamide
CID 79270948
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862

Frequently Asked Questions

What is the IUPAC name of CID 156836272?
The IUPAC name of CID 156836272 (CID 156836272) is not available.
What is the SMILES notation for CID 156836272?
The canonical SMILES for CID 156836272 is [B]C(C)(O)N(C)C(O)(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of CID 156836272?
The InChIKey is PDMCZMKVHMEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3/c1-12(14,17)16(2)13(18,19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15,17-19H,7H2,1-2H3.
What are the key properties of CID 156836272?
CID 156836272 has a molecular weight of 260.10 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156836272 is sourced from PubChem (CID 156836272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).