methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate

C23H31BrN2O4 — CID 23152782

IUPACmethyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H31BrN2O4/c1-23(2,3)30-22(28)25-12-13-26-18-14-16(21(27)29-4)10-11-17(18)19(20(26)24)15-8-6-5-7-9-15/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,28)
InChIKeyWAXUFAHHVHCZKZ-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.76
Rot. Bonds5

About methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate (PubChem CID 23152782) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate
PubChem CID23152782
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H31BrN2O4/c1-23(2,3)30-22(28)25-12-13-26-18-14-16(21(27)29-4)10-11-17(18)19(20(26)24)15-8-6-5-7-9-15/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,28)
InChIKeyWAXUFAHHVHCZKZ-UHFFFAOYSA-N
XLogP5.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate (CID 23152782) is methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate?
The InChIKey is WAXUFAHHVHCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4/c1-23(2,3)30-22(28)25-12-13-26-18-14-16(21(27)29-4)10-11-17(18)19(20(26)24)15-8-6-5-7-9-15/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,28).
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate has a molecular weight of 479.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate is sourced from PubChem (CID 23152782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).