ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate

C26H33N3O4 — CID 143787378

IUPACethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(CN(C)CCNC(=O)OC(C)(C)C)cn2-c1ccccc1
InChIInChI=1S/C26H33N3O4/c1-6-32-24(30)19-12-13-23-22(16-19)20(18-29(23)21-10-8-7-9-11-21)17-28(5)15-14-27-25(31)33-26(2,3)4/h7-13,16,18H,6,14-15,17H2,1-5H3,(H,27,31)
InChIKeyWXUDKFUULCOMLQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.76
Rot. Bonds8

About ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate

ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate (PubChem CID 143787378) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate
PubChem CID143787378
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(CN(C)CCNC(=O)OC(C)(C)C)cn2-c1ccccc1
InChIInChI=1S/C26H33N3O4/c1-6-32-24(30)19-12-13-23-22(16-19)20(18-29(23)21-10-8-7-9-11-21)17-28(5)15-14-27-25(31)33-26(2,3)4/h7-13,16,18H,6,14-15,17H2,1-5H3,(H,27,31)
InChIKeyWXUDKFUULCOMLQ-UHFFFAOYSA-N
XLogP4.76
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845228
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate?
The IUPAC name of ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate (CID 143787378) is ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate?
The canonical SMILES for ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(CN(C)CCNC(=O)OC(C)(C)C)cn2-c1ccccc1.
What is the InChIKey of ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate?
The InChIKey is WXUDKFUULCOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-6-32-24(30)19-12-13-23-22(16-19)20(18-29(23)21-10-8-7-9-11-21)17-28(5)15-14-27-25(31)33-26(2,3)4/h7-13,16,18H,6,14-15,17H2,1-5H3,(H,27,31).
What are the key properties of ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate?
ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate is sourced from PubChem (CID 143787378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).