(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid

C37H46BBrN2O6 — CID 68794479

IUPAC(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)OB(c2[nH]c3cc(C(=O)O)ccc3c2C2CCCCC2)OC1(C)C.CC1CCCC(OC(=O)c2ccc3cc[nH]c3c2)C1Br
InChIInChI=1S/C21H28BNO4.C16H18BrNO2/c1-20(2)21(3,4)27-22(26-20)18-17(13-8-6-5-7-9-13)15-11-10-14(19(24)25)12-16(15)23-18;1-10-3-2-4-14(15(10)17)20-16(19)12-6-5-11-7-8-18-13(11)9-12/h10-13,23H,5-9H2,1-4H3,(H,24,25);5-10,14-15,18H,2-4H2,1H3
InChIKeyURPJGBDZWZXPNK-UHFFFAOYSA-N
MW705.50 g/mol
LogP8.49
Rot. Bonds5

About (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid

(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid (PubChem CID 68794479) has the molecular formula C37H46BBrN2O6 and a molecular weight of 705.50 g/mol. Its IUPAC name is (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid
PubChem CID68794479
Molecular FormulaC37H46BBrN2O6
Molecular Weight705.50 g/mol
Exact Mass704.26
IUPAC Name(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)OB(c2[nH]c3cc(C(=O)O)ccc3c2C2CCCCC2)OC1(C)C.CC1CCCC(OC(=O)c2ccc3cc[nH]c3c2)C1Br
InChIInChI=1S/C21H28BNO4.C16H18BrNO2/c1-20(2)21(3,4)27-22(26-20)18-17(13-8-6-5-7-9-13)15-11-10-14(19(24)25)12-16(15)23-18;1-10-3-2-4-14(15(10)17)20-16(19)12-6-5-11-7-8-18-13(11)9-12/h10-13,23H,5-9H2,1-4H3,(H,24,25);5-10,14-15,18H,2-4H2,1H3
InChIKeyURPJGBDZWZXPNK-UHFFFAOYSA-N
XLogP8.49
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.50
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid?
The IUPAC name of (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid (CID 68794479) is (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid?
The canonical SMILES for (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid is CC1(C)OB(c2[nH]c3cc(C(=O)O)ccc3c2C2CCCCC2)OC1(C)C.CC1CCCC(OC(=O)c2ccc3cc[nH]c3c2)C1Br.
What is the InChIKey of (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid?
The InChIKey is URPJGBDZWZXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO4.C16H18BrNO2/c1-20(2)21(3,4)27-22(26-20)18-17(13-8-6-5-7-9-13)15-11-10-14(19(24)25)12-16(15)23-18;1-10-3-2-4-14(15(10)17)20-16(19)12-6-5-11-7-8-18-13(11)9-12/h10-13,23H,5-9H2,1-4H3,(H,24,25);5-10,14-15,18H,2-4H2,1H3.
What are the key properties of (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid?
(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid has a molecular weight of 705.50 g/mol, XLogP of 8.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 68794479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).