methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate

C22H30BNO4 — CID 23152432

IUPACmethyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19/h11-14,24H,6-10H2,1-5H3
InChIKeyJMQNBDPDMRVMRP-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.30
Rot. Bonds3

About methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate

methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (PubChem CID 23152432) has the molecular formula C22H30BNO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
PubChem CID23152432
Molecular FormulaC22H30BNO4
Molecular Weight383.30 g/mol
Exact Mass383.23
IUPAC Namemethyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19/h11-14,24H,6-10H2,1-5H3
InChIKeyJMQNBDPDMRVMRP-UHFFFAOYSA-N
XLogP4.30
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (CID 23152432) is methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.
What is the InChIKey of methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
The InChIKey is JMQNBDPDMRVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19/h11-14,24H,6-10H2,1-5H3.
What are the key properties of methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?
methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate has a molecular weight of 383.30 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 23152432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).