CID 87995502

C18H22BNO2 — CID 87995502

IUPAC—
SMILES[B]c1c(C2CCCC2)c2ccc(C(=O)OC(C)C)cc2n1C
InChIInChI=1S/C18H22BNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3
InChIKeyGYVTVYVPKQRMBN-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.19
Rot. Bonds3

About CID 87995502

CID 87995502 (PubChem CID 87995502) has the molecular formula C18H22BNO2 and a molecular weight of 295.19 g/mol.

Molecular Properties

Compound NameCID 87995502
PubChem CID87995502
Molecular FormulaC18H22BNO2
Molecular Weight295.19 g/mol
Exact Mass295.17
IUPAC Name—
SMILES[B]c1c(C2CCCC2)c2ccc(C(=O)OC(C)C)cc2n1C
InChIInChI=1S/C18H22BNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3
InChIKeyGYVTVYVPKQRMBN-UHFFFAOYSA-N
XLogP3.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59127758
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
CID 71084687
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
bromo 3-cyclopentyl-1-methylindole-6-carboxylate
CID 141325350
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane
CID 143166821
3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carboxylic acid
CID 71501727
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973

Frequently Asked Questions

What is the IUPAC name of CID 87995502?
The IUPAC name of CID 87995502 (CID 87995502) is not available.
What is the SMILES notation for CID 87995502?
The canonical SMILES for CID 87995502 is [B]c1c(C2CCCC2)c2ccc(C(=O)OC(C)C)cc2n1C.
What is the InChIKey of CID 87995502?
The InChIKey is GYVTVYVPKQRMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3.
What are the key properties of CID 87995502?
CID 87995502 has a molecular weight of 295.19 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87995502 is sourced from PubChem (CID 87995502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).