CID 167467608

C15H16BNO4 — CID 167467608

IUPAC—
SMILES[B]c1ccc2c(c1)c(C(=O)OC)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-7-9(16)5-6-12(10)17/h5-8H,1-4H3
InChIKeyHXONHVSWUJOPGH-UHFFFAOYSA-N
MW285.11 g/mol
LogP2.00
Rot. Bonds1

About CID 167467608

CID 167467608 (PubChem CID 167467608) has the molecular formula C15H16BNO4 and a molecular weight of 285.11 g/mol.

Molecular Properties

Compound NameCID 167467608
PubChem CID167467608
Molecular FormulaC15H16BNO4
Molecular Weight285.11 g/mol
Exact Mass285.12
IUPAC Name—
SMILES[B]c1ccc2c(c1)c(C(=O)OC)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-7-9(16)5-6-12(10)17/h5-8H,1-4H3
InChIKeyHXONHVSWUJOPGH-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
CID 159823279
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313

Frequently Asked Questions

What is the IUPAC name of CID 167467608?
The IUPAC name of CID 167467608 (CID 167467608) is not available.
What is the SMILES notation for CID 167467608?
The canonical SMILES for CID 167467608 is [B]c1ccc2c(c1)c(C(=O)OC)cn2C(=O)OC(C)(C)C.
What is the InChIKey of CID 167467608?
The InChIKey is HXONHVSWUJOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-7-9(16)5-6-12(10)17/h5-8H,1-4H3.
What are the key properties of CID 167467608?
CID 167467608 has a molecular weight of 285.11 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167467608 is sourced from PubChem (CID 167467608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).