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

C19H22BrNO3 — CID 23152818

IUPACmethyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1
InChIInChI=1S/C19H22BrNO3/c1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyLAEJKXXSZZWWGT-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.83
Rot. Bonds4

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

methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate (PubChem CID 23152818) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
PubChem CID23152818
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1
InChIInChI=1S/C19H22BrNO3/c1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyLAEJKXXSZZWWGT-UHFFFAOYSA-N
XLogP4.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate (CID 23152818) is methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The InChIKey is LAEJKXXSZZWWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate is sourced from PubChem (CID 23152818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).