CID 153276556

C20H21BNO5 — CID 153276556

IUPAC—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H21BNO5/c1-20(2,3)26-19(23)22-17-12-16(25-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)27-21-24/h4-12,24H,13H2,1-3H3
InChIKeyXQKLDHLBRSPOSF-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.91
Rot. Bonds5

About CID 153276556

CID 153276556 (PubChem CID 153276556) has the molecular formula C20H21BNO5 and a molecular weight of 366.20 g/mol.

Molecular Properties

Compound NameCID 153276556
PubChem CID153276556
Molecular FormulaC20H21BNO5
Molecular Weight366.20 g/mol
Exact Mass366.15
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H21BNO5/c1-20(2,3)26-19(23)22-17-12-16(25-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)27-21-24/h4-12,24H,13H2,1-3H3
InChIKeyXQKLDHLBRSPOSF-UHFFFAOYSA-N
XLogP3.91
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 153276556 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-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
CID 135313346
ethane;1-(2-phenylethyl)-5-phenylmethoxyindole
CID 145371075
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923

Frequently Asked Questions

What is the IUPAC name of CID 153276556?
The IUPAC name of CID 153276556 (CID 153276556) is not available.
What is the SMILES notation for CID 153276556?
The canonical SMILES for CID 153276556 is CC(C)(C)OC(=O)n1c(O[B]O)cc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of CID 153276556?
The InChIKey is XQKLDHLBRSPOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BNO5/c1-20(2,3)26-19(23)22-17-12-16(25-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)27-21-24/h4-12,24H,13H2,1-3H3.
What are the key properties of CID 153276556?
CID 153276556 has a molecular weight of 366.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153276556 is sourced from PubChem (CID 153276556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).