methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate

C18H23BrN2O2 — CID 23152393

IUPACmethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1
InChIInChI=1S/C18H23BrN2O2/c1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10,20H2,1H3
InChIKeyPJYHCVWOIZWXPG-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.20
Rot. Bonds4

About methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate (PubChem CID 23152393) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
PubChem CID23152393
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Namemethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1
InChIInChI=1S/C18H23BrN2O2/c1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10,20H2,1H3
InChIKeyPJYHCVWOIZWXPG-UHFFFAOYSA-N
XLogP4.20
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate?
The IUPAC name of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate (CID 23152393) is methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate.
What is the SMILES notation for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate?
The canonical SMILES for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.
What is the InChIKey of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate?
The InChIKey is PJYHCVWOIZWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10,20H2,1H3.
What are the key properties of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate?
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate has a molecular weight of 379.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate is sourced from PubChem (CID 23152393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).