methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate

C44H48Br2N4O6 — CID 159545604

IUPACmethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C26H25BrN2O4.C18H23BrN2O2/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;7-8,11-12H,2-6,9-10,20H2,1H3
InChIKeyMETKBDFCMCWSNC-UHFFFAOYSA-N
MW888.70 g/mol
LogP9.73
Rot. Bonds9

About methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate (PubChem CID 159545604) has the molecular formula C44H48Br2N4O6 and a molecular weight of 888.70 g/mol. Its IUPAC name is methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
PubChem CID159545604
Molecular FormulaC44H48Br2N4O6
Molecular Weight888.70 g/mol
Exact Mass886.19
IUPAC Namemethyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C26H25BrN2O4.C18H23BrN2O2/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;7-8,11-12H,2-6,9-10,20H2,1H3
InChIKeyMETKBDFCMCWSNC-UHFFFAOYSA-N
XLogP9.73
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.70
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate?
The IUPAC name of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate (CID 159545604) is methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate?
The InChIKey is METKBDFCMCWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O4.C18H23BrN2O2/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-23-18(22)13-7-8-14-15(11-13)21(10-9-20)17(19)16(14)12-5-3-2-4-6-12/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;7-8,11-12H,2-6,9-10,20H2,1H3.
What are the key properties of methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate?
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate has a molecular weight of 888.70 g/mol, XLogP of 9.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate is sourced from PubChem (CID 159545604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).