methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate

C21H21BrN2O2 — CID 56590791

IUPACmethyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ncccc3Br)[nH]c2c1
InChIInChI=1S/C21H21BrN2O2/c1-26-21(25)14-9-10-15-17(12-14)24-20(19-16(22)8-5-11-23-19)18(15)13-6-3-2-4-7-13/h5,8-13,24H,2-4,6-7H2,1H3
InChIKeyDFMAFKYWBPKAPP-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.83
Rot. Bonds3

About methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate

methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 56590791) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID56590791
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namemethyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ncccc3Br)[nH]c2c1
InChIInChI=1S/C21H21BrN2O2/c1-26-21(25)14-9-10-15-17(12-14)24-20(19-16(22)8-5-11-23-19)18(15)13-6-3-2-4-7-13/h5,8-13,24H,2-4,6-7H2,1H3
InChIKeyDFMAFKYWBPKAPP-UHFFFAOYSA-N
XLogP5.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate (CID 56590791) is methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ncccc3Br)[nH]c2c1.
What is the InChIKey of methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is DFMAFKYWBPKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-26-21(25)14-9-10-15-17(12-14)24-20(19-16(22)8-5-11-23-19)18(15)13-6-3-2-4-7-13/h5,8-13,24H,2-4,6-7H2,1H3.
What are the key properties of methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate?
methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 56590791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).