methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate

C23H24BrNO2 — CID 23152736

IUPACmethyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CBr)[nH]c2c1
InChIInChI=1S/C23H24BrNO2/c1-27-23(26)16-11-12-19-20(13-16)25-22(18-10-6-5-9-17(18)14-24)21(19)15-7-3-2-4-8-15/h5-6,9-13,15,25H,2-4,7-8,14H2,1H3
InChIKeySRUJCINECZUCBA-UHFFFAOYSA-N
MW426.35 g/mol
LogP6.56
Rot. Bonds4

About methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate

methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 23152736) has the molecular formula C23H24BrNO2 and a molecular weight of 426.35 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID23152736
Molecular FormulaC23H24BrNO2
Molecular Weight426.35 g/mol
Exact Mass425.10
IUPAC Namemethyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CBr)[nH]c2c1
InChIInChI=1S/C23H24BrNO2/c1-27-23(26)16-11-12-19-20(13-16)25-22(18-10-6-5-9-17(18)14-24)21(19)15-7-3-2-4-8-15/h5-6,9-13,15,25H,2-4,7-8,14H2,1H3
InChIKeySRUJCINECZUCBA-UHFFFAOYSA-N
XLogP6.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate (CID 23152736) is methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CBr)[nH]c2c1.
What is the InChIKey of methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is SRUJCINECZUCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2/c1-27-23(26)16-11-12-19-20(13-16)25-22(18-10-6-5-9-17(18)14-24)21(19)15-7-3-2-4-8-15/h5-6,9-13,15,25H,2-4,7-8,14H2,1H3.
What are the key properties of methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate?
methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 23152736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).